Piperidin-3-amine dihydrochloride

Introduction

CAS No. :	138060-07-8	MDL No. :	MFCD00012773
Formula :	C5H14Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGPNYXIOFZLNKW-UHFFFAOYSA-N
M.W :	173.08	Pubchem ID :	16211870
Synonyms :		Chemical Name :	Piperidin-3-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.39
TPSA :	38.05 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 :	Yes
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.88 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.92 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	38.7 mg/ml ; 0.223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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