3,4-Dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile

Introduction

CAS No. :	928118-07-4	MDL No. :	MFCD08544343
Formula :	C9H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLEDRPFTOHBJSE-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	16244462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.78
TPSA :	45.05 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.38 mg/ml ; 0.00859 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	1.93 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.245 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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