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CAS 24778-48-1 β-Peltoboykinolic acid molecular structure lightbox
CAS RN: 24778-48-1

β-Peltoboykinolic acid

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  • Product code: starshine_CAS24778-48-1
  • Purity/Analytical Methods: >99.0%
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24778-48-1 / (4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid

Standard CAS: 24778-48-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
24778-48-1
Multi CAS
Yes
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
InChI
InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1
InChIKey
QGOSJBZFTWGWDU-GSXZFILMSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.68
TPSA
57.53

LogP / Solubility

WLOGP
7.23
MLOGP
6.4
XLogP3
7.7
Consensus LogP
7.11
Log S (ESOL)
-7.16
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
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
7.5

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