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CAS 808769-54-2 3,22-Dihydroxyolean-12-en-29-oic acid molecular structure lightbox
CAS RN: 808769-54-2

3,22-Dihydroxyolean-12-en-29-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS808769-54-2
  • Purity/Analytical Methods: >99.0%
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808769-54-2 / 4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Standard CAS: 808769-54-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
808769-54-2
Multi CAS
Yes
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
InChI
InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
InChIKey
JTBGJQZJEYVBJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.07
TPSA
77.76

LogP / Solubility

WLOGP
6.2
MLOGP
5.49
XLogP3
6.1
Consensus LogP
5.93
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-1.2

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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