4-(4-(4-Fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine

Introduction

CAS No. :	152121-53-4	MDL No. :	MFCD12405019
Formula :	C20H13FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGIYKDUASORTBB-UHFFFAOYSA-N
M.W :	360.34	Pubchem ID :	4712
Synonyms :		Chemical Name :	4-(4-(4-Fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.47
TPSA :	87.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.0045 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.0013 mg/ml ; 0.0000036 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000339 mg/ml ; 0.0000000094 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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