CAS RN: 1971007-97-2
XOVHYVWQBVNONJ-SFHVURJKSA-N
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250417 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1971007-97-2
- Purity/Analytical Methods: >99.0%
1971007-97-2 / methyl (2S)-3-methyl-2-[(1-pentylindole-3-carbonyl)amino]butanoate
Basic Information
CAS
1971007-97-2
Multi CAS
No
Molecular Formula
C20H28N2O3
Molecular Weight
344.400000
Exact Mass
344.209993
SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C20H28N2O3/c1-5-6-9-12-22-13-16(15-10-7-8-11-17(15)22)19(23)21-18(14(2)3)20(24)25-4/h7-8,10-11,13-14,18H,5-6,9,12H2,1-4H3,(H,21,23)/t18-/m0/s1
InChIKey
XOVHYVWQBVNONJ-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.57
TPSA
60.33
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
4.3
Consensus LogP
3.8
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
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
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