2-Amino-2-phenylpropanoic acid

Introduction

CAS No. :	565-07-1	MDL No. :	MFCD00195631
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTCSFFGLRQDZDE-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	31722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.38
TPSA :	63.32 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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-1.74
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	163.0 mg/ml ; 0.986 mol/l
Class :	Very soluble
Log S (Ali) :	0.92
Solubility :	1390.0 mg/ml ; 8.41 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.39 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261	UN#:	N/A
Hazard Statements:	H302-H315-H335	Packing Group:	N/A
GHS Pictogram:

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