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[ CAS No. 42177-25-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42177-25-3
Chemical Structure| 42177-25-3
Structure of 42177-25-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42177-25-3 ]

Related Doc. of [ 42177-25-3 ]

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Product Citations

Product Details of [ 42177-25-3 ]

CAS No. :42177-25-3 MDL No. :MFCD00077830
Formula : C12H12O Boiling Point : -
Linear Structure Formula :(C10H7)CH(OH)CH3 InChI Key :CDRQOYRPWJULJN-SECBINFHSA-N
M.W : 172.22 Pubchem ID :6976567
Synonyms :

Calculated chemistry of [ 42177-25-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.88
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.0837 mg/ml ; 0.000486 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.134 mg/ml ; 0.000776 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0203 mg/ml ; 0.000118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 42177-25-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42177-25-3 ]

* 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 [ 42177-25-3 ]

[ 42177-25-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 57605-95-5 ]
  • [ 22651-87-2 ]
  • [ 15914-84-8 ]
  • [ 42177-25-3 ]
  • Cyclohexanecarboxylic acid (S)-1-naphthalen-1-yl-ethyl ester [ No CAS ]
  • Cyclohexanecarboxylic acid (R)-1-naphthalen-1-yl-ethyl ester [ No CAS ]
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