Sodium 2-amino-4-sulfobenzenesulfonate

Introduction

CAS No. :	24605-36-5	MDL No. :	MFCD00078393
Formula :	C6H6NNaO6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYFQTIIOWUIZGU-UHFFFAOYSA-M
M.W :	275.23	Pubchem ID :	44118805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.71
TPSA :	154.35 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.9
Log Po/w (XLOGP3) :	-5.22
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-1.96
Consensus Log Po/w :	-1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.6
Solubility :	10900.0 mg/ml ; 39.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.62
Solubility :	116000.0 mg/ml ; 421.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	49.6 mg/ml ; 0.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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

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