4-Nitrophthalonitrile

Introduction

CAS No. :	31643-49-9	MDL No. :	MFCD00040301
Formula :	C8H3N3O2	Boiling Point :	-
Linear Structure Formula :	(NC)2C6H3NO2	InChI Key :	NTZMSBAAHBICLE-UHFFFAOYSA-N
M.W :	173.13	Pubchem ID :	97443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.69
TPSA :	93.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.6 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.216 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.96 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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