CAS RN: 942425-68-5

PHA-767491 (hydrochloride)

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  • Product code: starshine_CAS942425-68-5
  • Purity/Analytical Methods: >99.0%
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942425-68-5 / 2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydrochloride

Standard CAS: 942425-68-5 Multi CAS: No

Basic Information

CAS
942425-68-5
Multi CAS
No
Molecular Formula
C12H12CLN3O
Molecular Weight
249.690000
Exact Mass
249.066890
InChI
InChI=1S/C12H11N3O.ClH/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12;/h1-2,4-5,7,15H,3,6H2,(H,14,16);1H
InChIKey
IMVNFURYBZMFDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.31
TPSA
57.78

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
1.78
Consensus LogP
1.71
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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