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CAS 83701-16-0 LITHOCHOLIC-2,2,4,4-D4 ACID molecular structure lightbox
CAS RN: 83701-16-0

LITHOCHOLIC-2,2,4,4-D4 ACID

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 1mg In stock Shanghai, Shandong Inquiry
Batchno.20251229 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS83701-16-0
  • Purity/Analytical Methods: >99.0%
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83701-16-0 / (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Standard CAS: 83701-16-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83701-16-0
Multi CAS
Yes
Molecular Formula
C24H40O3
Molecular Weight
380.600000
Exact Mass
380.322852
InChI
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/i10D2,14D2
InChIKey
SMEROWZSTRWXGI-POXZWENPSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
107.26
TPSA
57.53

LogP / Solubility

WLOGP
5.51
MLOGP
4.87
XLogP3
6.3
Consensus LogP
5.56
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
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)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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