1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine

Introduction

CAS No. :	508233-74-7	MDL No. :	MFCD22380814
Formula :	C18H22N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQNWZWMKLDQSAC-UHFFFAOYSA-N
M.W :	298.45	Pubchem ID :	9966051
Synonyms :	Lu AA 21004	Chemical Name :	1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.3
TPSA :	40.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00832 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00529 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000154 mg/ml ; 0.000000518 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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