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CAS 1393814-38-4 TC LPA5 4 molecular structure lightbox
CAS RN: 1393814-38-4

TC LPA5 4

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  • Product code: starshine_CAS1393814-38-4
  • Purity/Analytical Methods: >99.0%
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1393814-38-4 / 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid

Standard CAS: 1393814-38-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393814-38-4
Multi CAS
No
Molecular Formula
C23H23ClN2O3
Molecular Weight
410.900000
Exact Mass
410.139720
SMILES
COC1=CC=CC(=C1)N2C(=CC(=N2)C(=O)O)C3=CC(=C(C=C3)C4CCCCC4)Cl
InChI
InChI=1S/C23H23ClN2O3/c1-29-18-9-5-8-17(13-18)26-22(14-21(25-26)23(27)28)16-10-11-19(20(24)12-16)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,28)
InChIKey
BNALUYKEGYUHQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
113.35
TPSA
64.35

LogP / Solubility

WLOGP
5.95
MLOGP
5.26
XLogP3
6.5
Consensus LogP
5.9
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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