370865-89-7 Ethylmethylimidazolium dicyanamide

Introduction

CAS No. :	370865-89-7	MDL No. :	MFCD28145696
Formula :	C8H11N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKHFCTXNDRMIDR-UHFFFAOYSA-N
M.W :	177.21	Pubchem ID :	11159638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.68
TPSA :	56.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.39 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.89 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	34.9 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501	UN#:	2810
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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