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CAS 166896-74-8 17b-(tert-Butylcarbamoyl)-4-aza-5a-androsten-3-one molecular structure lightbox
CAS RN: 166896-74-8

17b-(tert-Butylcarbamoyl)-4-aza-5a-androsten-3-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS166896-74-8
  • Purity/Analytical Methods: >99.0%
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166896-74-8 / (1S,3aS,3bS,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

Standard CAS: 166896-74-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166896-74-8
Multi CAS
No
Molecular Formula
C23H36N2O2
Molecular Weight
372.500000
Exact Mass
372.277678
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=O)N4)C
InChI
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h9,14-17H,6-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,22-,23+/m0/s1
InChIKey
IHYQEUFHHYXVFL-FIIPNDBVSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
106.61
TPSA
58.2

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
3.9
Consensus LogP
3.91
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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