N-(2,6-Dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

Introduction

CAS No. :	77191-36-7	MDL No. :	MFCD00209882
Formula :	C14H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGHTXZCKLWZPGK-UHFFFAOYSA-N
M.W :	246.30	Pubchem ID :	71157
Synonyms :	DZL-221;DM9384	Chemical Name :	N-(2,6-Dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.81
TPSA :	49.41 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.08 mg/ml ; 0.00843 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	4.07 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0298 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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