619-72-7|4-Nitrobenzonitrile

Introduction

CAS No. :	619-72-7	MDL No. :	MFCD00007279
Formula :	C7H4N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NKJIFDNZPGLLSH-UHFFFAOYSA-N
M.W :	148.12	Pubchem ID :	12090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.98
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.11 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.837 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.12 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H300-H311+H331-H402	Packing Group:	Ⅱ
GHS Pictogram:

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