(S)-2-(4-Methylphenylsulfonamido)propanoic acid

Introduction

CAS No. :	21957-58-4	MDL No. :	MFCD02259513
Formula :	C10H13NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQXKHFZRJYXXFA-QMMMGPOBSA-N
M.W :	243.28	Pubchem ID :	737622
Synonyms :		Chemical Name :	(S)-2-(4-Methylphenylsulfonamido)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.69
TPSA :	91.85 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	-1.58
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.72 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.406 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.644 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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