1-Benzyl-5-(hydroxymethyl)piperidin-2-one

Introduction

CAS No. :	744212-68-8	MDL No. :	MFCD18651683
Formula :	C13H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRMCTXDLWPUNPF-UHFFFAOYSA-N
M.W :	219.28	Pubchem ID :	53360560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.31
TPSA :	40.54 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.51 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	12.2 mg/ml ; 0.0558 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.208 mg/ml ; 0.000951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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