2,4,5-Triphenylimidazole

Introduction

CAS No. :	484-47-9	MDL No. :	MFCD00005187
Formula :	C21H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNIPJYFZGXJSDD-UHFFFAOYSA-N
M.W :	296.37	Pubchem ID :	10232
Synonyms :		Chemical Name :	2,4,5-Triphenylimidazole

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.9
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	5.41
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00118 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.0012 mg/ml ; 0.00000404 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.78
Solubility :	0.000000495 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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