Ethyl 1H-imidazole-4-carboxylate

Introduction

CAS No. :	23785-21-9	MDL No. :	MFCD02646639
Formula :	C6H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLWYPRNPRNPORS-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	99170
Synonyms :		Chemical Name :	Ethyl 1H-imidazole-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.67
TPSA :	54.98 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.61 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	6.42 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.87 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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