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

Introduction

CAS No. :	258278-25-0	MDL No. :	MFCD07369796
Formula :	C27H39ClN2	Boiling Point :	-
Linear Structure Formula :	[C3H5N2(C6H3(C3H7)2)2]Cl	InChI Key :	LWPXTYZKAWSRIP-UHFFFAOYSA-M
M.W :	427.07	Pubchem ID :	2734918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.56
TPSA :	6.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.81
Log Po/w (XLOGP3) :	7.86
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	6.41
Log Po/w (SILICOS-IT) :	6.35
Consensus Log Po/w :	4.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.34
Solubility :	0.0000195 mg/ml ; 0.0000000458 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.84
Solubility :	0.00000619 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000325 mg/ml ; 0.0000000076 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

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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