654058-04-5 1,3-Dimethylimidazolium Dimethyl Phosphate

Introduction

CAS No. :	654058-04-5	MDL No. :	MFCD08275369
Formula :	C7H15N2O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSGLHYXFTXGIAQ-UHFFFAOYSA-M
M.W :	222.18	Pubchem ID :	16069365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.48
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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.24
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	35.1 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	119.0 mg/ml ; 0.537 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	117.0 mg/ml ; 0.527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine