CAS RN: 188913-58-8
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS188913-58-8
- Purity/Analytical Methods: >99.0%
188913-58-8 / 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
Basic Information
CAS
188913-58-8
Multi CAS
No
Molecular Formula
C35H32N6O4
Molecular Weight
600.700000
Exact Mass
600.248504
SMILES
CC1=NC2=C(N1CC3CCN(CC3)C(=O)/C=C(/C4=CC=CC=C4)\C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)C=CN=C2
InChI
InChI=1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20-,39-38?
InChIKey
AYEAMZDTWLXZIJ-JEFTWCRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
27
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
170.77
TPSA
133.27
LogP / Solubility
WLOGP
6.93
MLOGP
6.15
XLogP3
6.4
Consensus LogP
6.49
Log S (ESOL)
-7.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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