343851-31-0 1-Methyl-3-pentylimidazolium Bromide

Introduction

CAS No. :	343851-31-0	MDL No. :	MFCD19382537
Formula :	C9H17BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	233.15	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.44
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.21
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.177 mg/ml ; 0.00076 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.483 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.53 mg/ml ; 0.0108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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