1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate

Introduction

CAS No. :	282109-83-5	MDL No. :	MFCD03412153
Formula :	C27H39BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFZBJQUHHALFSR-UHFFFAOYSA-N
M.W :	478.42	Pubchem ID :	11375006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.9
TPSA :	6.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.28
Log Po/w (WLOGP) :	9.59
Log Po/w (MLOGP) :	6.61
Log Po/w (SILICOS-IT) :	6.35
Consensus Log Po/w :	6.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.52
Solubility :	0.00000145 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.31
Solubility :	0.000000233 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000364 mg/ml ; 0.0000000076 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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