88-21-1 2-Aminobenzenesulfonic acid

Introduction

CAS No. :	88-21-1	MDL No. :	MFCD00007705
Formula :	C6H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMCHBSMFKQYNKA-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	6926
Synonyms :	Orthanilic acid;Aniline-2-sulfonic acid;NSC 147;O-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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	5.43 mg/ml ; 0.0314 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.56 mg/ml ; 0.0148 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 :	2.09

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

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