5-(4-Hydroxyphenyl)-3H-1,2-dithiole-3-thione

Introduction

CAS No. :	18274-81-2	MDL No. :	MFCD20922704
Formula :	C9H6OS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWBBKLMHAILHAR-UHFFFAOYSA-N
M.W :	226.34	Pubchem ID :	3082127
Synonyms :	5-(4-Hydroxyphenyl)-3H-1,2-dithiole-3-thione;ACS 1;Desmethylanethol trithione	Chemical Name :	5-(4-Hydroxyphenyl)-3H-1,2-dithiole-3-thione

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 :	60.49
TPSA :	108.8 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0225 mg/ml ; 0.0000995 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.000789 mg/ml ; 0.00000349 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0874 mg/ml ; 0.000386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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