![CAS 1699194-80-3 1,2,4-Oxadiazol-5-amine, 3-[4-(methylthio)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1699194-80-3.gif)
CAS RN: 1699194-80-3
1,2,4-Oxadiazol-5-amine, 3-[4-(methylthio)phenyl]-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1699194-80-3
- Purity/Analytical Methods: >99.0%
1699194-80-3 / 3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-amine
Basic Information
CAS
1699194-80-3
Multi CAS
No
Molecular Formula
C9H9N3OS
Molecular Weight
207.250000
Exact Mass
207.046633
SMILES
CSC1=CC=C(C=C1)C2=NOC(=N2)N
InChI
InChI=1S/C9H9N3OS/c1-14-7-4-2-6(3-5-7)8-11-9(10)13-12-8/h2-5H,1H3,(H2,10,11,12)
InChIKey
NJHFUYFKRBPGAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.93
TPSA
64.94
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2
Consensus LogP
1.95
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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