Diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

Introduction

CAS No. :	144689-94-1	MDL No. :	MFCD08062365
Formula :	C12H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQPMIDPIXSMOAD-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	10286015
Synonyms :		Chemical Name :	Diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.34
TPSA :	81.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.667 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0499 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.101 mg/ml ; 0.000399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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