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CAS 1798331-92-6 QX77 molecular structure lightbox
CAS RN: 1798331-92-6

QX77

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  • Product code: starshine_CAS1798331-92-6
  • Purity/Analytical Methods: >99.0%
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1798331-92-6 / N-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetamide

Standard CAS: 1798331-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1798331-92-6
Multi CAS
No
Molecular Formula
C16H13ClN2O2
Molecular Weight
300.740000
Exact Mass
300.066555
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)OC2
InChI
InChI=1S/C16H13ClN2O2/c1-10(20)18-13-5-2-11(3-6-13)15-9-21-16-8-12(17)4-7-14(16)19-15/h2-8H,9H2,1H3,(H,18,20)
InChIKey
PYCTUCLCTVWILY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.89
TPSA
50.69

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
2.9
Consensus LogP
3.36
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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