1,3-Dimesityl-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate

Introduction

CAS No. :	245679-18-9	MDL No. :	MFCD02684542
Formula :	C21H27BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNRDQIOMNLIVQJ-UHFFFAOYSA-N
M.W :	394.26	Pubchem ID :	2734213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.37
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) :	-3.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.96
Log Po/w (WLOGP) :	6.95
Log Po/w (MLOGP) :	5.39
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.85
Solubility :	0.0000551 mg/ml ; 0.00000014 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.9
Solubility :	0.0000491 mg/ml ; 0.000000124 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000245 mg/ml ; 0.0000000621 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.78

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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