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CAS 88179-71-9 3-oxo-chola-4,6-dien-24-oic acid molecular structure lightbox
CAS RN: 88179-71-9

3-oxo-chola-4,6-dien-24-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS88179-71-9
  • Purity/Analytical Methods: >99.0%
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88179-71-9 / 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

Standard CAS: 88179-71-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88179-71-9
Multi CAS
Yes
Molecular Formula
C24H34O3
Molecular Weight
370.500000
Exact Mass
370.250795
InChI
InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
CREVIXFSUWYGRJ-IHMUCKAYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
106.14
TPSA
54.37

LogP / Solubility

WLOGP
5.41
MLOGP
4.78
XLogP3
5.2
Consensus LogP
5.13
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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