2-Amino-5-chlorobenzenesulfonic acid hydrochloride

Introduction

CAS No. :	2368872-22-2	MDL No. :	MFCD32069576
Formula :	C6H7Cl2NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWCXIYLZXKUELJ-UHFFFAOYSA-N
M.W :	244.10	Pubchem ID :	139034539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	52.68
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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.03
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	109.0 mg/ml ; 0.447 mol/l
Class :	Very soluble
Log S (Ali) :	0.69
Solubility :	1200.0 mg/ml ; 4.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.38 mg/ml ; 0.00975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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