Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

Introduction

CAS No. :	704911-47-7	MDL No. :	MFCD13188574
Formula :	C4H4BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRIBRWPXKUMRDX-UHFFFAOYSA-N
M.W :	206.00	Pubchem ID :	12152084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.36
TPSA :	67.87 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.59 mg/ml ; 0.00774 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.24 mg/ml ; 0.006 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.28 mg/ml ; 0.0159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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