1-Methyl-1H-imidazole-4-carboxylic acid

Introduction

CAS No. :	41716-18-1	MDL No. :	MFCD02179560
Formula :	C5H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZTRQGJMMHMFGH-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	541509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.45
TPSA :	55.12 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	16.4 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	33.6 mg/ml ; 0.267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	93.7 mg/ml ; 0.743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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