1810070-07-5 Lithium 5-methyl-1,3,4-thiadiazole-2-carboxylate

Introduction

CAS No. :	1810070-07-5	MDL No. :	MFCD28975353
Formula :	C4H3LiN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWNTUTIEDNLPLZ-UHFFFAOYSA-M
M.W :	150.08	Pubchem ID :	91825820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.89
TPSA :	94.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-19.95
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	-3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.07 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	0.987 mg/ml ; 0.00658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	32.9 mg/ml ; 0.219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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