(S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid

Introduction

CAS No. :	55478-55-2	MDL No. :	MFCD09025650
Formula :	C11H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLORMWAKCPDIPU-JTQLQIEISA-N
M.W :	241.67	Pubchem ID :	10966681
Synonyms :		Chemical Name :	(S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.42
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.445 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.112 mg/ml ; 0.000465 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.141 mg/ml ; 0.000582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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