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CAS 219843-76-2 Androst-16-en-3-ol, 17-(3-pyridinyl)-, acetate (ester),(3β,5α)- molecular structure lightbox
CAS RN: 219843-76-2

Androst-16-en-3-ol, 17-(3-pyridinyl)-, acetate (ester),(3β,5α)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219843-76-2
  • Purity/Analytical Methods: >99.0%
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219843-76-2 / [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Standard CAS: 219843-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219843-76-2
Multi CAS
No
Molecular Formula
C26H35NO2
Molecular Weight
393.600000
Exact Mass
393.266779
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)C
InChI
InChI=1S/C26H35NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-5,8,14,16,19-21,23-24H,6-7,9-13,15H2,1-3H3/t19-,20-,21-,23-,24-,25-,26+/m0/s1
InChIKey
HEZPFKLQXRMCLZ-MPSOBFSRSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
114.88
TPSA
39.19

LogP / Solubility

WLOGP
6.05
MLOGP
5.35
XLogP3
6
Consensus LogP
5.8
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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