CAS RN: 26903-92-4
5-chloro-3-(4-chlorophenyl)-1,2,4-oxadiazole
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS26903-92-4
- Purity/Analytical Methods: >99.0%
26903-92-4 / 5-chloro-3-(4-chlorophenyl)-1,2,4-oxadiazole
Basic Information
CAS
26903-92-4
Multi CAS
No
Molecular Formula
C8H4Cl2N2O
Molecular Weight
215.030000
Exact Mass
213.970068
SMILES
C1=CC(=CC=C1C2=NOC(=N2)Cl)Cl
InChI
InChI=1S/C8H4Cl2N2O/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H
InChIKey
HIZWQUSHULGCOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.75
TPSA
38.92
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.4
Consensus LogP
3.04
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-1.87
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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