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CAS 989-30-0 3-Epiursolic acid molecular structure lightbox
CAS RN: 989-30-0

3-Epiursolic acid

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Batchno.20251101 5mg Out of stock Inquiry
  • Product code: starshine_CAS989-30-0
  • Purity/Analytical Methods: >99.0%
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989-30-0 / 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Standard CAS: 989-30-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
989-30-0
Multi CAS
Yes
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)
InChIKey
WCGUUGGRBIKTOS-UHFFFAOYSA-N

Physical Properties

Melting Point
232 °C
Physical Description
Solid
State
Solid

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
132.61
TPSA
57.53

LogP / Solubility

WLOGP
7.09
MLOGP
6.27
XLogP3
7.3
Consensus LogP
6.89
Log S (ESOL)
-7.07
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
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)
-0.47

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
8.5

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