CAS RN: 500164-74-9
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS500164-74-9
- Purity/Analytical Methods: >99.0%
500164-74-9 / 6-[4-(2-methoxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
Basic Information
CAS
500164-74-9
Multi CAS
No
Molecular Formula
C23H22N2O4
Molecular Weight
390.400000
Exact Mass
390.157957
InChI
InChI=1S/C23H22N2O4/c1-25-19(17-10-8-16(9-11-17)15-28-13-12-27-2)14-20-21(23(25)26)22(24-29-20)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
InChIKey
YCAACZFPADQMAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
111.65
TPSA
66.49
LogP / Solubility
WLOGP
4.02
MLOGP
3.56
XLogP3
2.8
Consensus LogP
3.46
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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