5-Methyl-1,3,4-thiadiazole-2-thiol

Introduction

CAS No. :	29490-19-5	MDL No. :	MFCD00038349
Formula :	C3H4N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPVUWZFFEGYCGB-UHFFFAOYSA-N
M.W :	132.21	Pubchem ID :	1810203
Synonyms :		Chemical Name :	5-Methyl-1,3,4-thiadiazole-2-thiol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.13
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.48 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.76
Solubility :	0.232 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.46 mg/ml ; 0.0413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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