Ethyl 5-methyl-1H-imidazole-4-carboxylate

Introduction

CAS No. :	51605-32-4	MDL No. :	MFCD00005199
Formula :	C7H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	CH3C3H2N2COOCH2CH3	InChI Key :	VLDUBDZWWNLZCU-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	99200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.64
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.14 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.72 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.26 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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