CAS RN: 1464842-09-8
M-8891
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250721 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1464842-09-8
- Purity/Analytical Methods: >99.0%
1464842-09-8 / (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-(1H-indol-5-yl)-2-oxopyrrolidine-3-carboxamide
Basic Information
CAS
1464842-09-8
Multi CAS
No
Molecular Formula
C20H17F2N3O3
Molecular Weight
385.400000
Exact Mass
385.123798
SMILES
C1CN(C(=O)[C@]1(C(=O)NCC2=CC(=CC(=C2)F)F)O)C3=CC4=C(C=C3)NC=C4
InChI
InChI=1S/C20H17F2N3O3/c21-14-7-12(8-15(22)10-14)11-24-18(26)20(28)4-6-25(19(20)27)16-1-2-17-13(9-16)3-5-23-17/h1-3,5,7-10,23,28H,4,6,11H2,(H,24,26)/t20-/m0/s1
InChIKey
WVGGJQVCOTYFPV-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
98.42
TPSA
85.43
LogP / Solubility
WLOGP
2.23
MLOGP
1.98
XLogP3
2.5
Consensus LogP
2.24
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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