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7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one

7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one

CAS No. :321436-06-0MDL No. :MFCD07774199Formula :C8H6BrNO2Boiling Point :No data availableLinear Structure Formula :-In

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CAS No. :321436-06-0 Brand :Qitai
Formula :C8H6BrNO2 M.W :228.04

Introduction

CAS No. :321436-06-0 MDL No. :MFCD07774199
Formula : C8H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZAXUQDMKVBOVCR-UHFFFAOYSA-N
M.W : 228.04 Pubchem ID :14305112
Synonyms :

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.96
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.556 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 2.36 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.074 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03
Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram: