4-(3-Phenylallyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

Introduction

CAS No. :	664969-54-4	MDL No. :
Formula :	C20H24N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUQIFHLBPBLRRM-QPJJXVBHSA-N
M.W :	416.56	Pubchem ID :	1213452
Synonyms :		Chemical Name :	4-(3-Phenylallyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.5
TPSA :	119.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0878 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0183 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00565 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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

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