Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate

Introduction

CAS No. :	57031-66-0	MDL No. :	MFCD13191558
Formula :	C5H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NKPPQSVPTZHGMA-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	19778899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.56
TPSA :	57.01 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	11.9 mg/ml ; 0.0846 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	16.0 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	47.3 mg/ml ; 0.335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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