2-(4-(Aminomethyl)piperidin-1-yl)ethanol

Introduction

CAS No. :	21168-72-9	MDL No. :	MFCD06637707
Formula :	C8H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKMYXOQRUXXUHE-UHFFFAOYSA-N
M.W :	158.25	Pubchem ID :	7330476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.14
TPSA :	49.49 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	92.6 mg/ml ; 0.585 mol/l
Class :	Very soluble
Log S (Ali) :	0.05
Solubility :	179.0 mg/ml ; 1.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	36.1 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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