CAS RN: 110704-42-2
3-(4-BROMOPHENYL)-5-(CHLOROMETHYL)-1,2,4-OXADIAZOLE
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- Product code: starshine_CAS110704-42-2
- Purity/Analytical Methods: >99.0%
110704-42-2 / 3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole | DTXSID30550008 | RefChem:274413
Basic Information
CAS
110704-42-2
Multi CAS
No
Molecular Formula
C9H6BrClN2O
Molecular Weight
273.510000
Exact Mass
271.935200
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CCl)Br
InChI
InChI=1S/C9H6BrClN2O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5H2
InChIKey
QBGZOSPLOUPRQG-UHFFFAOYSA-N
Synonyms
3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
DTXSID30550008
RefChem:274413
DTXCID00500792
MFCD08445385
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.99
TPSA
38.92
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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