4-Aminobenzene-1,3-disulfonic acid

Introduction

CAS No. :	137-51-9	MDL No. :	MFCD00035903
Formula :	C6H7NO6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IMUUNYPYNWXUBO-UHFFFAOYSA-N
M.W :	253.25	Pubchem ID :	67304
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.56
TPSA :	151.52 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) :	-11.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.23
Log Po/w (XLOGP3) :	-5.22
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-1.96
Consensus Log Po/w :	-1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.71
Solubility :	13100.0 mg/ml ; 51.8 mol/l
Class :	Highly soluble
Log S (Ali) :	2.68
Solubility :	122000.0 mg/ml ; 483.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	45.7 mg/ml ; 0.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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