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CAS 22478-65-5 18-rabieta-8,11,13-trien-4-ol molecular structure lightbox
CAS RN: 22478-65-5

18-rabieta-8,11,13-trien-4-ol

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Batchno.20251229 1mg Out of stock Inquiry
  • Product code: starshine_CAS22478-65-5
  • Purity/Analytical Methods: >99.0%
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22478-65-5 / (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol

Standard CAS: 22478-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22478-65-5
Multi CAS
No
Molecular Formula
C19H28O
Molecular Weight
272.400000
Exact Mass
272.214016
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)O)C
InChI
InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
InChIKey
SOJWLJKPIIODOH-GUDVDZBRSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
84.17
TPSA
20.23

LogP / Solubility

WLOGP
4.57
MLOGP
4.03
XLogP3
4.9
Consensus LogP
4.5
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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