1-(Methylsulfonyl)piperazine hydrochloride

Introduction

CAS No. :	161357-89-7	MDL No. :	MFCD02018964
Formula :	C5H13ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MWIYRLXMLHRLDT-UHFFFAOYSA-N
M.W :	200.69	Pubchem ID :	16265612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.49
TPSA :	57.79 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	31.5 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	77.7 mg/ml ; 0.387 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	41.8 mg/ml ; 0.208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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