4-Benzyl-1,3-dihydroquinoxalin-2-one

Introduction

CAS No. :	106595-91-9	MDL No. :	MFCD02641650
Formula :	C15H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSCQZYGHGGBKLI-UHFFFAOYSA-N
M.W :	238.28	Pubchem ID :	759495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.4
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.129 mg/ml ; 0.000542 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.34 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00167 mg/ml ; 0.00000701 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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