1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride

Introduction

CAS No. :	250285-32-6	MDL No. :	MFCD02684545
Formula :	C27H37ClN2	Boiling Point :	-
Linear Structure Formula :	[C3H3N2(C6H3(CH(CH3)2)2)2]Cl	InChI Key :	AVJBQMXODCVJCJ-UHFFFAOYSA-M
M.W :	425.05	Pubchem ID :	2734913
Synonyms :	1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride	Chemical Name :	1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.61
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.67
Log Po/w (XLOGP3) :	8.77
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	5.89
Log Po/w (SILICOS-IT) :	6.67
Consensus Log Po/w :	4.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.02
Solubility :	0.00000402 mg/ml ; 0.0000000095 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.84
Solubility :	0.000000619 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000609 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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

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