1-ethyl-3-methylimidazolium diethylphosphate

Introduction

CAS No. :	848641-69-0	MDL No. :	MFCD09953486
Formula :	C10H21N2O4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HQWOEDCLDNFWEV-UHFFFAOYSA-M
M.W :	264.26	Pubchem ID :	53316406
Synonyms :		Chemical Name :	1-ethyl-3-methylimidazolium diethylphosphate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.9
TPSA :	77.21 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.66
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	9.02 mg/ml ; 0.0341 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	12.1 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	52.0 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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