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

Introduction

CAS No. :	774608-89-8	MDL No. :	MFCD11040185
Formula :	C5H6BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKUFDPUSUXPOAC-UHFFFAOYSA-N
M.W :	220.02	Pubchem ID :	52987615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.17
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.04 mg/ml ; 0.00473 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.559 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.38 mg/ml ; 0.00625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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