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CAS 24876-57-1 Cis-1-Benzyl-3A-Phenylhexahydro-1H-Indol-6(2H)-One molecular structure lightbox
CAS RN: 24876-57-1

Cis-1-Benzyl-3A-Phenylhexahydro-1H-Indol-6(2H)-One

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260314 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS24876-57-1
  • Purity/Analytical Methods: >99.0%
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24876-57-1 / (3aR,7aR)-1-benzyl-3a-phenyl-2,3,4,5,7,7a-hexahydroindol-6-one

Standard CAS: 24876-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24876-57-1
Multi CAS
No
Molecular Formula
C21H23NO
Molecular Weight
305.400000
Exact Mass
305.177964
SMILES
C1C[C@@]2(CCN([C@@H]2CC1=O)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H23NO/c23-19-11-12-21(18-9-5-2-6-10-18)13-14-22(20(21)15-19)16-17-7-3-1-4-8-17/h1-10,20H,11-16H2/t20-,21-/m1/s1
InChIKey
AUDMAWIPRVMITA-NHCUHLMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
92.24
TPSA
20.31

LogP / Solubility

WLOGP
3.95
MLOGP
3.49
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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