2-(Piperidin-1-yl)ethanamine dihydrochloride

Introduction

CAS No. :	100911-49-7	MDL No. :	MFCD01701506
Formula :	C7H18Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPWONLVBRFSCTK-UHFFFAOYSA-N
M.W :	201.14	Pubchem ID :	3063450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.1
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.16 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.05 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	19.4 mg/ml ; 0.0966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

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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