Ethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

Introduction

CAS No. :	869108-50-9	MDL No. :	MFCD03840446
Formula :	C6H8N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMVKZLLIEGQHEE-UHFFFAOYSA-N
M.W :	172.21	Pubchem ID :	44784984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.96
TPSA :	80.32 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.28 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-2.61
Solubility :	0.425 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.83 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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