CAS RN: 1483-31-4
2-chloro-5-phenyl-1,3,4-oxadiazole
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1483-31-4
- Purity/Analytical Methods: >99.0%
1483-31-4 / 2-chloro-5-phenyl-1,3,4-oxadiazole
Basic Information
CAS
1483-31-4
Multi CAS
No
Molecular Formula
C8H5ClN2O
Molecular Weight
180.590000
Exact Mass
180.009041
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)Cl
InChI
InChI=1S/C8H5ClN2O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
QSGNNXKJPIMRPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.74
TPSA
38.92
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.77
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
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1483-47-2
- Product Code: starshine_CAS1483-47-2
- Purity/Analytical method: >99.0%
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