1-(3-(Methylsulfonyl)propyl)piperazine dihydrochloride

Introduction

CAS No. :	939983-66-1	MDL No. :	MFCD11053665
Formula :	C8H20Cl2N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJVIZDQFMOUMPU-UHFFFAOYSA-N
M.W :	279.23	Pubchem ID :	49853479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.88
TPSA :	57.79 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.52 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	5.08 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.44 mg/ml ; 0.0123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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