5-(4-Bromophenyl)-1,3,4-thiadiazole-2(3H)-thione

Introduction

CAS No. :	1021953-80-9	MDL No. :	MFCD08702338
Formula :	C8H5BrN2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHEFOGRDDJQQCD-UHFFFAOYSA-N
M.W :	273.17	Pubchem ID :	18708013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.43
TPSA :	89.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0194 mg/ml ; 0.0000712 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.0043 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0109 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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