3-Amino-4-nitrobenzonitrile

Introduction

CAS No. :	99512-10-4	MDL No. :	MFCD18389919
Formula :	C7H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKQPDHKSUIHUDF-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	11491982
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.38
TPSA :	95.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.96 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.488 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.21 mg/ml ; 0.0319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P302+P352	UN#:	3439
Hazard Statements:	H302-H311-H317	Packing Group:	Ⅲ
GHS Pictogram:

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