(S)-2-(2-Aminoacetamido)-3-phenylpropanoic acid

Introduction

CAS No. :	3321-03-7	MDL No. :	MFCD00065110
Formula :	C11H14N2O3	Boiling Point :	-
Linear Structure Formula :	NH2CH2C(O)NHCH(CH2C6H5)CO2H	InChI Key :	JBCLFWXMTIKCCB-VIFPVBQESA-N
M.W :	222.24	Pubchem ID :	92953
Synonyms :		Chemical Name :	(S)-2-(2-Aminoacetamido)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.12
TPSA :	92.42 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) :	-9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-2.26
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.32
Solubility :	469.0 mg/ml ; 2.11 mol/l
Class :	Highly soluble
Log S (Ali) :	0.85
Solubility :	1580.0 mg/ml ; 7.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.17 mg/ml ; 0.00527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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