CAS RN: 10267-31-9
Labd-13-ene-8,15-diol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS10267-31-9
- Purity/Analytical Methods: >99.0%
10267-31-9 / (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SCHEMBL4780814 | AKOS030240985 | NCI60_038667
Basic Information
CAS
10267-31-9
Multi CAS
Yes
Molecular Formula
C20H36O2
Molecular Weight
308.500000
Exact Mass
308.271530
SMILES
C/C(=C\CO)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
InChI
InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1
InChIKey
LEOHDQKUMQKLMP-NUKBDRAPSA-N
Synonyms
SCHEMBL4780814
AKOS030240985
NCI60_038667
(1R,2R,4aS,8aS)-1-((E)-5-hydroxy-3-methylpent-3-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
92.65
TPSA
40.46
LogP / Solubility
WLOGP
4.7
MLOGP
4.15
XLogP3
5.1
Consensus LogP
4.65
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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