2-Methylacetoacetanilide

Introduction

CAS No. :	93-68-5	MDL No. :	MFCD00008782
Formula :	C11H13NO2	Boiling Point :	No data available
Linear Structure Formula :	C6H4(CH3)NHC(O)CH2C(O)CH3	InChI Key :	TVZIWRMELPWPPR-UHFFFAOYSA-N
M.W :	191.23	Pubchem ID :	7154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.53
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.6 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.91 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0567 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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