CAS RN: 25499-90-5
3-Epioleanolic acid
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS25499-90-5
- Purity/Analytical Methods: >99.0%
25499-90-5 / 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
25499-90-5
Multi CAS
No
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)
InChIKey
MIJYXULNPSFWEK-UHFFFAOYSA-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
7.5
Consensus LogP
7.04
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
