7-Chloro-3-(p-tolyl)-2H-benzo[b][1,4]oxazine

Introduction

CAS No. :	80306-38-3	MDL No. :	MFCD27978377
Formula :	C15H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVOZLTFXYGHZPM-UHFFFAOYSA-N
M.W :	257.71	Pubchem ID :	44250175
Synonyms :		Chemical Name :	7-Chloro-3-(p-tolyl)-2H-benzo[b][1,4]oxazine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.82
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.00918 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0142 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000146 mg/ml ; 0.000000568 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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