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CAS 14772-95-3 3-oxo-7-hydroxychol-4-enoic acid molecular structure lightbox
CAS RN: 14772-95-3

3-oxo-7-hydroxychol-4-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS14772-95-3
  • Purity/Analytical Methods: >99.0%
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14772-95-3 / (4R)-4-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Standard CAS: 14772-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14772-95-3
Multi CAS
No
Molecular Formula
C24H36O4
Molecular Weight
388.500000
Exact Mass
388.261360
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey
CFLVYJJIZHNITM-NLXMLWGDSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.62
TPSA
74.6

LogP / Solubility

WLOGP
4.61
MLOGP
4.08
XLogP3
4.2
Consensus LogP
4.3
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
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)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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