CAS RN: 345990-26-3

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-piperidinecarboxylic acid

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  • Product code: starshine_CAS345990-26-3
  • Purity/Analytical Methods: >99.0%
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345990-26-3 / 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

Standard CAS: 345990-26-3 Multi CAS: No

Basic Information

CAS
345990-26-3
Multi CAS
No
Molecular Formula
C15H15CLN2O2S
Molecular Weight
322.800000
Exact Mass
322.054277
InChI
InChI=1S/C15H15ClN2O2S/c16-12-3-1-10(2-4-12)13-9-21-15(17-13)18-7-5-11(6-8-18)14(19)20/h1-4,9,11H,5-8H2,(H,19,20)
InChIKey
FKWFXZSYVLLCLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.13
TPSA
53.43

LogP / Solubility

WLOGP
3.76
MLOGP
3.33
XLogP3
3.7
Consensus LogP
3.6
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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