7-Bromo-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine

Introduction

CAS No. :	154264-95-6	MDL No. :	MFCD02681913
Formula :	C9H10BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQMFOFZKZBLSAB-UHFFFAOYSA-N
M.W :	228.09	Pubchem ID :	2776405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.66
TPSA :	12.47 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.148 mg/ml ; 0.000651 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.937 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.122 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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