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CAS 81-24-3 TAUROCHOLIC ACID molecular structure lightbox
CAS RN: 81-24-3

TAUROCHOLIC ACID

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS81-24-3
  • Purity/Analytical Methods: >99.0%
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81-24-3 / 2-[4-(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)pentanoylamino]ethanesulfonic acid

Standard CAS: 81-24-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81-24-3
Multi CAS
Yes
Molecular Formula
C26H45NO7S
Molecular Weight
515.700000
Exact Mass
515.291674
InChI
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey
WBWWGRHZICKQGZ-HZAMXZRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
5
Molar refractivity
131.83
TPSA
144.16

LogP / Solubility

WLOGP
2.37
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
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
No
Log Kp (skin permeation)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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