5-(Hydroxymethyl)piperidin-2-one

Introduction

CAS No. :	146059-77-0	MDL No. :	MFCD13178756
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASQVPLMNHXQYMU-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	15386079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.92
TPSA :	49.33 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	-0.82
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	113.0 mg/ml ; 0.875 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	237.0 mg/ml ; 1.84 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	22.0 mg/ml ; 0.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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