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CAS 6879-45-4 3,7,12,23-tetrahydroxycholan-24-oic acid molecular structure lightbox
CAS RN: 6879-45-4

3,7,12,23-tetrahydroxycholan-24-oic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS6879-45-4
  • Purity/Analytical Methods: >99.0%
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6879-45-4 / (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Standard CAS: 6879-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6879-45-4
Multi CAS
Yes
Molecular Formula
C24H40O6
Molecular Weight
424.600000
Exact Mass
424.282489
InChI
InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1
InChIKey
UJYLRDMHTJWIQW-SWSYAYITSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
5
Molar refractivity
111.43
TPSA
118.22

LogP / Solubility

WLOGP
2.42
MLOGP
2.16
XLogP3
3
Consensus LogP
2.53
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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