2-(Phenylamino)propanoic acid

Introduction

CAS No. :	15727-49-8	MDL No. :	MFCD01940323
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	C6H5NHCH(CH3)CO2H	InChI Key :	XWKAVQKJQBISOL-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	2760357
Synonyms :		Chemical Name :	2-(Phenylamino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.13
TPSA :	49.33 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.966 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.456 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.929 mg/ml ; 0.00562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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