CAS RN: 31298-06-3
2α,3β,19α-Trihydroxyolean-12-en-28-oic acid
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS31298-06-3
- Purity/Analytical Methods: >99.0%
31298-06-3 / (4aS,6aS,6aS,6bR,10R,11R,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
31298-06-3
Multi CAS
Yes
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
InChI
InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
InChIKey
XJMYUPJDAFKICJ-YZTGESMESA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.48
TPSA
97.99
LogP / Solubility
WLOGP
5.18
MLOGP
4.59
XLogP3
5.3
Consensus LogP
5.02
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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- CAS RN: 31302-52-0
- Product Code: starshine_CAS31302-52-0
- Purity/Analytical method: >99.0%
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