3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid

Introduction

CAS No. :	125464-42-8	MDL No. :	MFCD00216817
Formula :	C9H12ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYLNVJYYQQXNEK-UHFFFAOYSA-N
M.W :	249.71	Pubchem ID :	122150
Synonyms :		Chemical Name :	3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.28
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) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	117.0 mg/ml ; 0.467 mol/l
Class :	Very soluble
Log S (Ali) :	0.38
Solubility :	599.0 mg/ml ; 2.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.338 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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