1-((3-Bromo-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine

Introduction

CAS No. :	1093065-11-2	MDL No. :	MFCD27923092
Formula :	C13H19BrN2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGBSHXKOKQKKGX-UHFFFAOYSA-N
M.W :	363.27	Pubchem ID :	68523275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.27
TPSA :	58.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.203 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.637 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0541 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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

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