2-Chloro-1,3-dimethyl-4,5-dihydroimidazolium tetrafluoroborate

Introduction

CAS No. :	153433-26-2	MDL No. :	MFCD09039291
Formula :	C5H10BClF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	220.40	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.9
TPSA :	6.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.315 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.918 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	8.0 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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