(3S,5R)-1-Benzyl-3,5-dimethylpiperidin-4-one

Introduction

CAS No. :	324769-03-1	MDL No. :	MFCD22416540
Formula :	C14H19NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUUYMZATYJQLLZ-TXEJJXNPSA-N
M.W :	217.31	Pubchem ID :	59130974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.95
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.334 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.833 mg/ml ; 0.00383 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0399 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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