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CAS 1945-53-5 PALUSTRICACID molecular structure lightbox
CAS RN: 1945-53-5

PALUSTRICACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250216 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1945-53-5
  • Purity/Analytical Methods: >99.0%
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1945-53-5 / (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid

Standard CAS: 1945-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1945-53-5
Multi CAS
No
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
SMILES
CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C
InChI
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKey
MLBYBBUZURKHAW-MISYRCLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.61
TPSA
37.3

LogP / Solubility

WLOGP
5.35
MLOGP
4.72
XLogP3
4.5
Consensus LogP
4.86
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
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
No
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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