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CAS 1079043-81-4 3ALPHA,12ALPHA-DIHYDROXY-5BETA-CHOLANOIC ACID N-(CARBOXYMETHYL)AMIDE, MONOHYDRATE molecular structure lightbox
CAS RN: 1079043-81-4

3ALPHA,12ALPHA-DIHYDROXY-5BETA-CHOLANOIC ACID N-(CARBOXYMETHYL)AMIDE, MONOHYDRATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260624 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1079043-81-4
  • Purity/Analytical Methods: >99.0%
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1079043-81-4 / 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]acetic acid;hydrate

RefChem:663882 | Glycodeoxycholic acid free acid | 996-476-0

Standard CAS: 1079043-81-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1079043-81-4
Multi CAS
No
Molecular Formula
C26H45NO6
Molecular Weight
467.600000
Exact Mass
467.324688
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O
InChI
InChI=1S/C26H43NO5.H2O/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);1H2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
InChIKey
DLOTUJUSJVIXDW-YEUHZSMFSA-N
Synonyms
RefChem:663882 Glycodeoxycholic acid free acid 996-476-0 Glycodeoxycholic acid monohydrate Glycodeoxycholic Acid (hydrate)

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
125.27
TPSA
138.36

LogP / Solubility

WLOGP
2.77
MLOGP
2.47
XLogP3
2.77
Consensus LogP
2.67
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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