5-Methoxy-1,3,4-thiadiazol-2-ol

Introduction

CAS No. :	17605-27-5	MDL No. :	MFCD19103392
Formula :	C3H4N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LRENRSMVTOWJKZ-UHFFFAOYSA-N
M.W :	132.14	Pubchem ID :	192940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.42
TPSA :	83.48 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	0.43

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 :	4.53 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.39 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	48.1 mg/ml ; 0.364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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