CAS RN: 2097141-18-7
(S)-3′-amino Blebbistatin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250420 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2097141-18-7
- Purity/Analytical Methods: >99.0%
2097141-18-7 / (3aS)-1-(3-aminophenyl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Basic Information
CAS
2097141-18-7
Multi CAS
No
Molecular Formula
C18H17N3O2
Molecular Weight
307.300000
Exact Mass
307.132077
SMILES
CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC(=C4)N)O
InChI
InChI=1S/C18H17N3O2/c1-11-5-6-15-14(9-11)16(22)18(23)7-8-21(17(18)20-15)13-4-2-3-12(19)10-13/h2-6,9-10,23H,7-8,19H2,1H3/t18-/m1/s1
InChIKey
WWBDMJMBRYIBAY-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
90.37
TPSA
78.92
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
1.7
Consensus LogP
2.1
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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