5-(4-(tert-Butyl)phenyl)-1,3,4-thiadiazole-2(3H)-thione

Introduction

CAS No. :	108413-67-8	MDL No. :	N/A
Formula :	C12H14N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHZMAQUDYCDFIS-UHFFFAOYSA-N
M.W :	250.38	Pubchem ID :	37859207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.0
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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.00908 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000379 mg/ml ; 0.00000151 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.0043 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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