2-Acetamido-4-phenylbutanoic acid

Introduction

CAS No. :	60505-02-4	MDL No. :	MFCD18862874
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNQZAOFOKXXEOB-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	227943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.22
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.09 mg/ml ; 0.00943 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.73 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.209 mg/ml ; 0.000946 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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