CAS RN: 98730-04-2

Benoxacor

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  • Product code: starshine_CAS98730-04-2
  • Purity/Analytical Methods: >99.0%
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98730-04-2 / 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

Standard CAS: 98730-04-2 Multi CAS: Yes

Basic Information

CAS
98730-04-2
Multi CAS
Yes
Molecular Formula
C11H11CL2NO2
Molecular Weight
260.110000
Exact Mass
259.016684
InChI
InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
InChIKey
PFJJMJDEVDLPNE-UHFFFAOYSA-N

Physical Properties

Physical Description
Pellets or Large Crystals, Liquid, Other Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.38
TPSA
29.54

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.8
Consensus LogP
2.57
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

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
2

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