Diethyl 1H-imidazole-4,5-dicarboxylate

Introduction

CAS No. :	1080-79-1	MDL No. :	MFCD00723829
Formula :	C9H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQKKUSLBNWTXQI-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	350670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.76
TPSA :	81.28 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.83 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.47
Solubility :	0.715 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.32 mg/ml ; 0.00624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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