2-Propyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester

Introduction

CAS No. :	124750-59-0	MDL No. :	MFCD09743546
Formula :	C10H14N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FGBHVVBYDOTMMD-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	15222105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.73
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.8 mg/ml ; 0.00797 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.26 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.577 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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