N-(2-Aminoethyl)-4-piperidinol

Introduction

CAS No. :	129999-60-6	MDL No. :	MFCD04038390
Formula :	C7H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVPOQFOCXVSORW-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	2756425
Synonyms :		Chemical Name :	N-(2-Aminoethyl)-4-piperidinol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.33
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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	-0.98
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	117.0 mg/ml ; 0.809 mol/l
Class :	Very soluble
Log S (Ali) :	0.25
Solubility :	256.0 mg/ml ; 1.78 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	85.7 mg/ml ; 0.594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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