CAS RN: 2503-66-4
5-(o-Tolyl)-1,3,4-oxadiazole-2-thiol
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2503-66-4
- Purity/Analytical Methods: >99.0%
2503-66-4 / 5-(2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
Basic Information
CAS
2503-66-4
Multi CAS
No
Molecular Formula
C9H8N2OS
Molecular Weight
192.240000
Exact Mass
192.035734
SMILES
CC1=CC=CC=C1C2=NNC(=S)O2
InChI
InChI=1S/C9H8N2OS/c1-6-4-2-3-5-7(6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey
HNFIJWNVPWXSOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.86
TPSA
41.82
LogP / Solubility
WLOGP
2.71
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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