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CAS 469-39-6 cycloleucalenol molecular structure lightbox
CAS RN: 469-39-6

cycloleucalenol

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  • Product code: starshine_CAS469-39-6
  • Purity/Analytical Methods: >99.0%
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469-39-6 / (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Standard CAS: 469-39-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
469-39-6
Multi CAS
Yes
Molecular Formula
C30H50O
Molecular Weight
426.700000
Exact Mass
426.386166
InChI
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKey
HUNLTIZKNQDZEI-PGFZVWMDSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
130.65
TPSA
20.23

LogP / Solubility

WLOGP
8.02
MLOGP
7.09
XLogP3
9.9
Consensus LogP
8.34
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
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)
0.37

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
10

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