5437-98-9|N-(4-Methoxyphenyl)-3-oxobutanamide

Introduction

CAS No. :	5437-98-9	MDL No. :	MFCD00008783
Formula :	C11H13NO3	Boiling Point :	No data available
Linear Structure Formula :	CH3C(O)CH2C(O)NHC6H4OCH3	InChI Key :	SWAJJKROCOJICG-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	21576
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.11 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.31 mg/ml ; 0.00633 mol/l
Class :	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 :	1.25

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

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