2-(2-Phenylacetamido)pentanedioic acid

Introduction

CAS No. :	2752-35-4	MDL No. :	MFCD00437417
Formula :	C13H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTSRBZOZSRJCKX-UHFFFAOYSA-N
M.W :	265.26	Pubchem ID :	561868
Synonyms :		Chemical Name :	2-(2-Phenylacetamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.8
TPSA :	103.7 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.96 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	1.13 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	1.03 mg/ml ; 0.00389 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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