N-(2-Methoxyphenyl)-3-oxobutanamide

Introduction

CAS No. :	92-15-9	MDL No. :	MFCD00008781
Formula :	C11H13NO3	Boiling Point :	-
Linear Structure Formula :	C6H4(OCH3)NHC(O)CH2C(O)CH3	InChI Key :	KYYRTDXOHQYZPO-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	7078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.06
TPSA :	55.4 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.56 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	3.1 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.111 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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