1-Pentylpiperazine dihydrochloride

Introduction

CAS No. :	878739-46-9	MDL No. :	MFCD31699735
Formula :	C9H22Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQTCCBMBEVJUTH-UHFFFAOYSA-N
M.W :	229.19	Pubchem ID :	17882105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.72
TPSA :	15.27 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.297 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.237 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.98 mg/ml ; 0.00428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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