N-(2,4-Dimethylphenyl)-3-oxobutyramide

Introduction

CAS No. :	97-36-9	MDL No. :	MFCD00039836
Formula :	C12H15NO2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2C6H3NHCOCH2COCH3	InChI Key :	HGVIAKXYAZRSEG-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	222464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.5
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.991 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.727 mg/ml ; 0.00354 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0247 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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

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