1-Methyl-4-(2,4,6-trimethoxyphenyl)piperidin-3-one

Introduction

CAS No. :	113225-10-8	MDL No. :	MFCD03265284
Formula :	C15H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFAWITYVAHWPNN-UHFFFAOYSA-N
M.W :	279.33	Pubchem ID :	11780885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.82
TPSA :	48.0 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.624 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	1.1 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0791 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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