3-(Hydroxymethyl)piperidine

Introduction

CAS No. :	4606-65-9	MDL No. :	MFCD00005997
Formula :	C6H13NO	Boiling Point :	No data available
Linear Structure Formula :	NH(CH2)4CHCH2OH	InChI Key :	VUNPWIPIOOMCPT-UHFFFAOYSA-N
M.W :	115.17	Pubchem ID :	107308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.72
TPSA :	32.26 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	45.9 mg/ml ; 0.398 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	95.1 mg/ml ; 0.825 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	15.8 mg/ml ; 0.137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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