1-(2,6-Diisopropylphenyl)-2-phenyl-1H-imidazole

Introduction

CAS No. :	914306-50-6	MDL No. :	MFCD27923076
Formula :	C21H24N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGCQHTACQZUATF-UHFFFAOYSA-N
M.W :	304.43	Pubchem ID :	58037491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.16
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.53
Solubility :	0.000894 mg/ml ; 0.00000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.000572 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000255 mg/ml ; 0.0000000838 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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