2-Amino-5-nitrobenzamide

Introduction

CAS No. :	16313-65-8	MDL No. :	MFCD00090235
Formula :	C7H7N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOBQOVZAFJDEJI-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	97665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.76
TPSA :	114.93 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-1.86
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.96 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-3.27
Solubility :	0.0968 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	17.7 mg/ml ; 0.0979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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