4-Methyl-2-nitrobenzonitrile

Introduction

CAS No. :	26830-95-5	MDL No. :	MFCD00056107
Formula :	C8H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGBSLPHQCUIZKK-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	96235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.94
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.741 mg/ml ; 0.00457 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.172 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.931 mg/ml ; 0.00574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P302+P352	UN#:	3439
Hazard Statements:	H302+H312-H331	Packing Group:	Ⅲ
GHS Pictogram:

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