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CAS 478482-74-5 2-chlorobenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide molecular structure lightbox
CAS RN: 478482-74-5

2-chlorobenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide

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  • Product code: starshine_CAS478482-74-5
  • Purity/Analytical Methods: >99.0%
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478482-74-5 / 2-[(2-chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

Standard CAS: 478482-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
478482-74-5
Multi CAS
No
Molecular Formula
C14H10CLN3OS
Molecular Weight
303.800000
Exact Mass
303.023311
InChI
InChI=1S/C14H10ClN3OS/c15-12-4-2-1-3-11(12)9-20-14-18-17-13(19-14)10-5-7-16-8-6-10/h1-8H,9H2
InChIKey
UMPGWHXDJJYISZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
78.54
TPSA
51.81

LogP / Solubility

WLOGP
4.08
MLOGP
3.6
XLogP3
3.3
Consensus LogP
3.66
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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