4-Methyl-1,2,3-thiadiazole-5-carboxylic acid

Introduction

CAS No. :	18212-21-0	MDL No. :	MFCD00173830
Formula :	C4H4N2O2S	Boiling Point :	No data available
Linear Structure Formula :	C2N2S(CH3)(COOH)	InChI Key :	NHHQOYLPBUYHQU-UHFFFAOYSA-N
M.W :	144.15	Pubchem ID :	1381992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.83
TPSA :	91.32 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.35 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	0.919 mg/ml ; 0.00638 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	31.6 mg/ml ; 0.219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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