Ethyl 5-bromo-1-methyl-1H-imidazole-2-carboxylate

Introduction

CAS No. :	865798-15-8	MDL No. :	MFCD18249878
Formula :	C7H9BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRQBXTSPABSYFV-UHFFFAOYSA-N
M.W :	233.06	Pubchem ID :	58861475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.28
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.934 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.74 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.7 mg/ml ; 0.00728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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