244193-52-0 1-Octyl-3-methylimidazolium tetrafluoroborate

Introduction

CAS No. :	244193-52-0	MDL No. :	MFCD03095434
Formula :	C12H23BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GXZCAMSPWNHTAE-UHFFFAOYSA-N
M.W :	282.13	Pubchem ID :	11460221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.12
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.72
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00335 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000601 mg/ml ; 0.00000213 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.178 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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