18686-82-3 1,3,4-Thiadiazole-2-thiol

Introduction

CAS No. :	18686-82-3	MDL No. :	MFCD00040404
Formula :	C2H2N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLAMDELLBBZOOX-UHFFFAOYSA-N
M.W :	118.18	Pubchem ID :	3034302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.16
TPSA :	92.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	0.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.24 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.01 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	12.4 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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