(S)-2-(4-Methylphenylsulfonamido)-3-phenylpropanoic acid

Introduction

CAS No. :	13505-32-3	MDL No. :	MFCD00037251
Formula :	C16H17NO4S	Boiling Point :	-
Linear Structure Formula :	NHCH(C6H5CH2)CO2H(SO2CH3C6H4)	InChI Key :	CGRCVIZBNRUWLY-HNNXBMFYSA-N
M.W :	319.38	Pubchem ID :	99327
Synonyms :		Chemical Name :	(S)-2-(4-Methylphenylsulfonamido)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.18
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0772 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.0119 mg/ml ; 0.0000374 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00263 mg/ml ; 0.00000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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