2-Amino-5-nitrobenzenesulfonic acid

Introduction

CAS No. :	96-75-3	MDL No. :	MFCD00035755
Formula :	C6H6N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTASFWDWBYFZQQ-UHFFFAOYSA-N
M.W :	218.19	Pubchem ID :	66786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.53
TPSA :	134.59 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) :	-10.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	-3.63
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-2.53
Consensus Log Po/w :	-1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.91
Solubility :	1770.0 mg/ml ; 8.11 mol/l
Class :	Highly soluble
Log S (Ali) :	1.39
Solubility :	5350.0 mg/ml ; 24.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	36.5 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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