CAS RN: 2369751-30-2

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  • Product code: starshine_CAS2369751-30-2
  • Purity/Analytical Methods: >99.0%
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2369751-30-2 / 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

Standard CAS: 2369751-30-2 Multi CAS: No

Basic Information

CAS
2369751-30-2
Multi CAS
No
Molecular Formula
C18H16Cl2N4O2
Molecular Weight
391.200000
Exact Mass
390.065031
SMILES
C1CN(CC2=C1NC3=C2C(=CC(=C3Cl)Cl)C4=CN=C(C=C4)N)C(=O)CO
InChI
InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
InChIKey
VVUOUIPXYFIWLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
102.17
TPSA
95.24

LogP / Solubility

WLOGP
3
MLOGP
2.66
XLogP3
2.2
Consensus LogP
2.62
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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