2-((2,6-Dichlorobenzyl)thio)-5-(pyrazin-2-yl)-1,3,4-thiadiazole

Introduction

CAS No. :	448947-81-7	MDL No. :	MFCD00833175
Formula :	C13H8Cl2N4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQNXBSYSQXSXPT-UHFFFAOYSA-N
M.W :	355.27	Pubchem ID :	2746822
Synonyms :		Chemical Name :	2-((2,6-Dichlorobenzyl)thio)-5-(pyrazin-2-yl)-1,3,4-thiadiazole

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.16
TPSA :	105.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00902 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00138 mg/ml ; 0.00000388 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000432 mg/ml ; 0.000000122 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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