Dimethyl 4,5-imidazoledicarboxylate

Introduction

CAS No. :	3304-70-9	MDL No. :	MFCD00051338
Formula :	C7H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CUIWFAXEALIQJS-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	76810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.15
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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.35

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 :	9.82 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.64 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	7.52 mg/ml ; 0.0408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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