Sodium 2-amino-5-nitrobenzenesulfonate

Introduction

CAS No. :	30693-53-9	MDL No. :	MFCD00068347
Formula :	C6H5N2NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTMRGLXTSDVXAE-UHFFFAOYSA-M
M.W :	240.17	Pubchem ID :	121742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.68
TPSA :	137.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.28
Log Po/w (XLOGP3) :	-3.63
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-2.53
Consensus Log Po/w :	-3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.79
Solubility :	1490.0 mg/ml ; 6.22 mol/l
Class :	Highly soluble
Log S (Ali) :	1.33
Solubility :	5130.0 mg/ml ; 21.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	40.1 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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