![CAS 2757082-88-3 Pyridine, 2-[(4R)-4,5-dihydro-4-(phenylmethyl)-2-oxazolyl]-4-methoxy-6-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757082-88-3.gif)
CAS RN: 2757082-88-3
Pyridine, 2-[(4R)-4,5-dihydro-4-(phenylmethyl)-2-oxazolyl]-4-methoxy-6-methyl-
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- Product code: starshine_CAS2757082-88-3
- Purity/Analytical Methods: >99.0%
2757082-88-3 / 4-benzyl-2-(4-methoxy-6-methyl-2-pyridinyl)-4,5-dihydro-1,3-oxazole
Basic Information
CAS
2757082-88-3
Multi CAS
Yes
Molecular Formula
C17H18N2O2
Molecular Weight
282.340000
Exact Mass
282.136828
InChI
InChI=1S/C17H18N2O2/c1-12-8-15(20-2)10-16(18-12)17-19-14(11-21-17)9-13-6-4-3-5-7-13/h3-8,10,14H,9,11H2,1-2H3
InChIKey
BQYGGFNIXNYFEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
81.95
TPSA
43.71
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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