3-Methoxy-4-methyl-1H-1,2,4-triazol-5(4H)-one

Introduction

CAS No. :	135302-13-5	MDL No. :	MFCD09744038
Formula :	C4H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMHDHUVBOKXALL-UHFFFAOYSA-N
M.W :	129.12	Pubchem ID :	10877145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.6
TPSA :	59.91 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	18.4 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	33.9 mg/ml ; 0.262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	49.0 mg/ml ; 0.379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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