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CAS 547757-23-3 BMS-345541 molecular structure lightbox
CAS RN: 547757-23-3

BMS-345541

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  • Product code: starshine_CAS547757-23-3
  • Purity/Analytical Methods: >99.0%
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547757-23-3 / N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine;hydrochloride

Standard CAS: 547757-23-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
547757-23-3
Multi CAS
Yes
Molecular Formula
C14H18CLN5
Molecular Weight
291.780000
Exact Mass
291.125073
InChI
InChI=1S/C14H17N5.ClH/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15;/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18);1H
InChIKey
MIDKPVLYXNLFGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.76
TPSA
68.24

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
2.29
Consensus LogP
2.2
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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