CAS RN: 2097136-42-8
(S)-3′-hydroxy Blebbistatin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260327 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2097136-42-8
- Purity/Analytical Methods: >99.0%
2097136-42-8 / (3aS)-3a-hydroxy-1-(3-hydroxyphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Basic Information
CAS
2097136-42-8
Multi CAS
No
Molecular Formula
C18H16N2O3
Molecular Weight
308.300000
Exact Mass
308.116092
SMILES
CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC(=CC=C4)O)O
InChI
InChI=1S/C18H16N2O3/c1-11-5-6-15-14(9-11)16(22)18(23)7-8-20(17(18)19-15)12-3-2-4-13(21)10-12/h2-6,9-10,21,23H,7-8H2,1H3/t18-/m1/s1
InChIKey
OJXUBBKNTWQDFQ-GOSISDBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.62
TPSA
73.13
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2
Consensus LogP
2.28
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
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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