1,3-Di(adamantan-1-yl)-1H-imidazol-3-ium tetrafluoroborate

Introduction

CAS No. :	286014-42-4	MDL No. :	MFCD04973311
Formula :	C23H33BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVWCCJYLKCSVME-UHFFFAOYSA-N
M.W :	424.33	Pubchem ID :	16218105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.87
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.08
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.52
Log Po/w (WLOGP) :	7.61
Log Po/w (MLOGP) :	5.25
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	4.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.2
Solubility :	0.0000268 mg/ml ; 0.0000000631 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.54
Solubility :	0.0000122 mg/ml ; 0.0000000289 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.087 mg/ml ; 0.000205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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