Methyl 5-bromo-1H-imidazole-4-carboxylate

Introduction

CAS No. :	1093261-46-1	MDL No. :	MFCD21364526
Formula :	C5H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRIZGYQGAGYKNL-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	59451535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.57
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.45 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.94 mg/ml ; 0.00947 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.39 mg/ml ; 0.00676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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