38942-50-6 3,4-Dimethyl-1H-1,2,4-triazole-5(4H)-thione

Introduction

CAS No. :	38942-50-6	MDL No. :	MFCD00598239
Formula :	C4H7N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTVCBBXLGYYSNC-UHFFFAOYSA-N
M.W :	129.18	Pubchem ID :	2063529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.64
TPSA :	65.7 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	10.5 mg/ml ; 0.0811 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	15.9 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	16.9 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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