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Chemical Structure| 20595-30-6 Chemical Structure| 20595-30-6

Structure of 20595-30-6

Chemical Structure| 20595-30-6

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CAS No.: 20595-30-6

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Product Details of [ 20595-30-6 ]

CAS No. :20595-30-6
Formula : C9H7FO2
M.W : 166.15
SMILES Code : O=C(O)/C=C/C1=CC=CC(F)=C1
MDL No. :MFCD00004383
InChI Key :RTSIUKMGSDOSTI-SNAWJCMRSA-N
Pubchem ID :1551219

Safety of [ 20595-30-6 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H315-H319-H335
Precautionary Statements:P261-P301+P310-P305+P351+P338
Class:6.1
UN#:2811
Packing Group:Ⅲ

Computational Chemistry of [ 20595-30-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 43.07
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

37.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.65
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.25
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.23
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.32
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.12
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.12

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.53
Solubility 0.495 mg/ml ; 0.00298 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.67
Solubility 0.356 mg/ml ; 0.00214 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.13
Solubility 1.23 mg/ml ; 0.00738 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.72 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.79

Application In Synthesis of [ 20595-30-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 20595-30-6 ]

[ 20595-30-6 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 20595-30-6 ]
  • (R)-3-amino-3-(3-fluoro-phenyl)-propionic acid [ No CAS ]
  • [ 19883-77-3 ]
  • 2
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
YieldReaction ConditionsOperation in experiment
With phenylalanine ammonia lyase from Rhodotorula graminis; ammonium carbamate; In aq. buffer; at 30℃;pH 9.0;Kinetics; General procedure: Solutions of the substrates under investigation were made up in 0.5M ammonium carbamate/1M Tris, pH 9.0 and dilutions were made with the following concentrations: 3, 2, 1, 0.5, 0.2, 0.02, 0.002 and 0mM of cinnamic acid. Scopoletin solution - 288.25mg of scopoletin was dissolved in 50mL dH2O to make a stock solution. This stock solution was then diluted 1/5 to create a working solution that had a fluorescence of approximately 30,000 RFU. The screening was set up in a 96-well plate and each well contained the following: 100muL substrate solution, 10muL HRP (1mg/mL in dH2O), 10muL l-AAO (1 in 10 dilution of stock in dH2O), 40muL scopoletin solution, 40muL purified PAL. Kinetic data was measured on a plate reader at 30C. Excitation wavelength 360nm; emission wavelength 480nm; 15s interval.
  • 3
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
  • 6
  • [ 20595-30-6 ]
  • [ 723284-79-5 ]
  • [ 19883-77-3 ]
  • 7
  • [ 20595-30-6 ]
  • [ 723284-79-5 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
  • 8
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
  • 9
  • [ 117391-51-2 ]
  • (R)-3-amino-3-(3-fluoro-phenyl)-propionic acid [ No CAS ]
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • 10
  • [ 456-88-2 ]
  • [ 723284-79-5 ]
  • [ 20595-30-6 ]
  • [ 110117-84-5 ]
  • 11
  • [ 19883-77-3 ]
  • [ 20595-30-6 ]
YieldReaction ConditionsOperation in experiment
With phenylalanine ammonia lyase from Rhodotorula graminis; In aq. buffer; for 1h;pH 8.8;Enzymatic reaction; General procedure: Substrate solutions of 4-bromo, 3-bromo, 4-fluoro, 3-fluoro and 3-nitro phenylalanine were made, 20mM substrate in 100mM Tris buffer pH 8.8. The screening was set up in a UV-Star Microplates (96 well, F-bottom, Greiner Bio-one) and each well contained the following: 140muL Tris buffer 100mM, pH 8.8, 10muL of purified enzyme, 50muL phenylalanine solution. Absorbance was measured using a plate reader at 290nm for 1h with intervals of 43s and hits were identified by an increase in the absorbance.
  • 12
  • [ 456-48-4 ]
  • (R)-3-amino-3-(3-fluoro-phenyl)-propionic acid [ No CAS ]
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • 13
  • [ 456-48-4 ]
  • (R)-3-amino-3-(3-fluoro-phenyl)-propionic acid [ No CAS ]
  • [ 723284-79-5 ]
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • 14
  • [ 117391-51-2 ]
  • (R)-3-amino-3-(3-fluoro-phenyl)-propionic acid [ No CAS ]
  • [ 723284-79-5 ]
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • 15
  • [ 20595-30-6 ]
  • [ 1421-65-4 ]
  • methyl 3-(3,4-dihydroxyphenyl)-(2S)-2-((2E)-3-(3-fluorophenyl)acrylamido)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
38.6% General procedure: To a solution of the corresponding substitutedacid (1 eq, 2.02 mmol) in dichloromethane-N,N-dimethylformamide(DMF) (3 : 1, 20 mL) was added 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) (1 eq, 2.02 mmol),N,N-diisopropylethylamine (DIEA) (1 eq, 2.02 mmol) andN-hydroxybenzotriazole (HOBt) (1 eq, 2.02 mmol). After themixture was stirred at room temperature for 30 min, correspondingamine (1 eq, 2.02 mmol) and triethylammoniumacetate (TEA) (3 eq, 6.06 mmol) was added. The solution wasstirred at room temperature for 4 h and then extracted withdichloromethane. The organic layer was washed with 1 N HClsolution, saturated NaHCO3 solution, water and brine, driedover Na2SO4 and concentrated in vacuo. The crude product was purified by silica gel column chromatography (ethylacetate-hexane, 1 : 2) to obtain the title compound.
 

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