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CAS 439094-60-7 5-(2-Methyl-[1,3]dioxolan-2-yl)-3-p-tolyl-benzo[c]isoxazole molecular structure lightbox
CAS RN: 439094-60-7

5-(2-Methyl-[1,3]dioxolan-2-yl)-3-p-tolyl-benzo[c]isoxazole

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  • Product code: starshine_CAS439094-60-7
  • Purity/Analytical Methods: >99.0%
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439094-60-7 / 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole

Standard CAS: 439094-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
439094-60-7
Multi CAS
No
Molecular Formula
C18H17NO3
Molecular Weight
295.300000
Exact Mass
295.120843
InChI
InChI=1S/C18H17NO3/c1-12-3-5-13(6-4-12)17-15-11-14(7-8-16(15)19-22-17)18(2)20-9-10-21-18/h3-8,11H,9-10H2,1-2H3
InChIKey
KKLCKTBAJKZYFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
83.44
TPSA
44.49

LogP / Solubility

WLOGP
4.02
MLOGP
3.55
XLogP3
3.3
Consensus LogP
3.62
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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