(S)-N-(2,6-Dioxopiperidin-3-yl)-2-phenylacetamide

Introduction

CAS No. :	91531-30-5	MDL No. :	MFCD26961095
Formula :	C13H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQGRFQCUGLKSAV-JTQLQIEISA-N
M.W :	246.26	Pubchem ID :	56260
Synonyms :		Chemical Name :	(S)-N-(2,6-Dioxopiperidin-3-yl)-2-phenylacetamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.25
TPSA :	75.27 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.53 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	7.69 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0395 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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