2-(3-Nitrophenyl)acetonitrile

Introduction

CAS No. :	621-50-1	MDL No. :	MFCD00041249
Formula :	C8H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAVKEPUFQMUGBP-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	12125
Synonyms :		Chemical Name :	2-(3-Nitrophenyl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.79
TPSA :	69.61 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.06 mg/ml ; 0.00652 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.24 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.893 mg/ml ; 0.00551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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