CAS RN: 674289-55-5

(+/-)-BLEBBISTATIN

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  • Product code: starshine_CAS674289-55-5
  • Purity/Analytical Methods: >99.0%
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674289-55-5 / 3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

Standard CAS: 674289-55-5 Multi CAS: Yes

Basic Information

CAS
674289-55-5
Multi CAS
Yes
Molecular Formula
C18H16N2O2
Molecular Weight
292.300000
Exact Mass
292.121178
InChI
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3
InChIKey
LZAXPYOBKSJSEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.96
TPSA
52.9

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.4
Consensus LogP
2.6
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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