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

Introduction

CAS No. :	152121-47-6	MDL No. :	MFCD00922198
Formula :	C21H16FN3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDMGBJANTYXAIV-UHFFFAOYSA-N
M.W :	377.43	Pubchem ID :	176155
Synonyms :	RWJ 64809;Adezmapimod;SB203850;PB 203580	Chemical Name :	4-(5-(4-Fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.06
TPSA :	77.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	5.97
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0103 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.0118 mg/ml ; 0.0000311 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.04
Solubility :	0.000000345 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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