CAS RN: 2393-58-0
(3a,5b,6b,7a)-3,6,7-trihydroxy-Cholan-24-oic acid
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS2393-58-0
- Purity/Analytical Methods: >99.0%
2393-58-0 / 4-(3,6,7-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
Basic Information
CAS
2393-58-0
Multi CAS
No
Molecular Formula
C24H40O5
Molecular Weight
408.600000
Exact Mass
408.287574
SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
InChI
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
InChIKey
DKPMWHFRUGMUKF-GDYCBZMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
110.04
TPSA
97.99
LogP / Solubility
WLOGP
3.45
MLOGP
3.06
XLogP3
3.9
Consensus LogP
3.47
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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