1-(4-(Hydroxymethyl)piperidin-1-yl)ethanone

Introduction

CAS No. :	846057-27-0	MDL No. :	MFCD11611130
Formula :	C8H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NBVJYNNOTNTJRX-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	18934923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.63
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	44.9 mg/ml ; 0.286 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	105.0 mg/ml ; 0.67 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	46.8 mg/ml ; 0.298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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