CAS RN: 132089-43-1
2-(3-CHLORO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
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- Product code: starshine_CAS132089-43-1
- Purity/Analytical Methods: >99.0%
132089-43-1 / ethyl 2-(3-chlorophenyl)-1,3-oxazole-4-carboxylate
Basic Information
CAS
132089-43-1
Multi CAS
No
Molecular Formula
C12H10ClNO3
Molecular Weight
251.660000
Exact Mass
251.034921
SMILES
CCOC(=O)C1=COC(=N1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
InChIKey
PELAQAAHKNUEML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
62.91
TPSA
52.33
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.2
Consensus LogP
3.06
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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