4-Amino-2-nitrobenzoic acid

Introduction

CAS No. :	610-36-6	MDL No. :	MFCD00189376
Formula :	C7H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAJYSJVBNGUWJK-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	235713
Synonyms :		Chemical Name :	4-Amino-2-nitrobenzoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.63
TPSA :	109.14 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-1.62
Consensus Log Po/w :	-0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.95 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-2.64
Solubility :	0.415 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	29.3 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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