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CAS 10538-55-3 Deoxyursocholic acid methyl ester molecular structure lightbox
CAS RN: 10538-55-3

Deoxyursocholic acid methyl ester

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Batchno.20250610 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10538-55-3
  • Purity/Analytical Methods: >99.0%
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10538-55-3 / methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Obeticholic Acid Impurity O;Chenodeoxycholic acid methyl ester | methyl 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate | 3|A,7|A-Dihydroxy-5|A-cholan-24-oic acid methyl ester

Standard CAS: 10538-55-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10538-55-3
Multi CAS
Yes
Molecular Formula
C25H42O4
Molecular Weight
406.600000
Exact Mass
406.308310
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKey
GRQROVWZGGDYSW-ZQMFMVRBSA-N
Synonyms
Obeticholic Acid Impurity O;Chenodeoxycholic acid methyl ester methyl 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 3|A,7|A-Dihydroxy-5|A-cholan-24-oic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
113.03
TPSA
66.76

LogP / Solubility

WLOGP
4.57
MLOGP
4.04
XLogP3
5.2
Consensus LogP
4.6
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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