3-Aminobenzenesulfonic acid

Introduction

CAS No. :	121-47-1	MDL No. :	MFCD00065345
Formula :	C6H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAJAQTYSTDTMCU-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	8474
Synonyms :		Chemical Name :	3-Aminobenzenesulfonic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.71
TPSA :	88.77 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	13.0 mg/ml ; 0.0749 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	10.7 mg/ml ; 0.062 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	7.15 mg/ml ; 0.0413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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