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[ CAS No. 131878-23-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 131878-23-4
Chemical Structure| 131878-23-4
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Product Details of [ 131878-23-4 ]

CAS No. :131878-23-4 MDL No. :MFCD01321148
Formula : C16H24N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PHOIDJGLYWEUEK-CQSZACIVSA-N
M.W : 276.37 Pubchem ID :10286119
Synonyms :

Calculated chemistry of [ 131878-23-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 83.88
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.23
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.243 mg/ml ; 0.00088 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.181 mg/ml ; 0.000654 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0298 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.78

Safety of [ 131878-23-4 ]

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

Application In Synthesis of [ 131878-23-4 ]

* 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 [ 131878-23-4 ]

[ 131878-23-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 131878-23-4 ]
  • [ 346691-01-8 ]
  • 2
  • [ 101385-90-4 ]
  • [ 131878-23-4 ]
  • 3
  • [ 116143-03-4 ]
  • [ 131878-23-4 ]
  • 4
  • [ 118354-71-5 ]
  • [ 131878-23-4 ]
  • 5
  • [ 131878-23-4 ]
  • (R)-1-Adamantan-2-yl-pyrrolidin-3-ylamine [ No CAS ]
  • 6
  • [ 131878-23-4 ]
  • 4-Bromo-1-methoxy-naphthalene-2-carboxylic acid ((R)-1-adamantan-2-yl-pyrrolidin-3-yl)-amide [ No CAS ]
  • 7
  • [ 130622-08-1 ]
  • [ 131878-23-4 ]
  • 8
  • [ 397246-14-9 ]
  • [ 131878-23-4 ]
  • 9
  • [ 131878-23-4 ]
  • (R)-3-((3-(methyl(7H-pyrrolo[2,3-d]pyrimidine-4-yl)amino)pyrrolidine-1-yl)sulfonyl)benzonitrile [ No CAS ]
  • 10
  • [ 131878-23-4 ]
  • (R)-3-(3-(methyl(7H-pyrrolo[2,3-d]pyrimidine-4-yl)amino)pyrrolidine-1-yl)propanenitrile [ No CAS ]
  • 11
  • [ 131878-23-4 ]
  • (R)-N-(1-butylpyrrolidine-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-amine [ No CAS ]
  • 12
  • [ 131878-23-4 ]
  • (R)-2-azido-1-(3-(methyl(7H-pyrrolo[2,3-d]pyrimidine-4-yl)amino)pyrrolidine-1-yl)ethane-1-one [ No CAS ]
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