1-(Phenylsulfonyl)piperazine hydrochloride

Introduction

CAS No. :	412293-98-2	MDL No. :	MFCD08444040
Formula :	C10H15ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBKAXFRZGQJNHQ-UHFFFAOYSA-N
M.W :	262.76	Pubchem ID :	2756581
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.34
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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.09 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	2.45 mg/ml ; 0.00932 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.391 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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

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