5-Bromo-4-methyl-1H-imidazole-2-carboxylic acid

Introduction

CAS No. :	1171125-21-5	MDL No. :	MFCD20924654
Formula :	C5H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXFCZQLMGQRYFZ-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	67548670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.21
TPSA :	65.98 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.11 mg/ml ; 0.00543 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.942 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.87 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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