2-Amino-5-nitrobenzonitrile

Introduction

CAS No. :	17420-30-3	MDL No. :	MFCD00007362
Formula :	C7H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	C6H3(CN)(NH2)(NO2)	InChI Key :	MGCGMYPNXAFGFA-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	28532
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.802 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0568 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.73 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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