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CAS 313-04-2 DESMOSTEROL molecular structure lightbox
CAS RN: 313-04-2

DESMOSTEROL

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  • Product code: starshine_CAS313-04-2
  • Purity/Analytical Methods: >99.0%
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313-04-2 / (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 313-04-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313-04-2
Multi CAS
Yes
Molecular Formula
C27H44O
Molecular Weight
384.600000
Exact Mass
384.339216
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
AVSXSVCZWQODGV-XWPGJHTNSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.03
TPSA
20.23

LogP / Solubility

WLOGP
7.31
MLOGP
6.45
XLogP3
8.3
Consensus LogP
7.35
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
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)
0.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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