(Z)-5-(3,5-Difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-

Introduction

CAS No. :	1539318-36-9	MDL No. :	MFCD29081187
Formula :	C13H9F5N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWYCLBWNRONMQC-WMZJFQQLSA-N
M.W :	320.21	Pubchem ID :	101889712
Synonyms :		Chemical Name :	(Z)-5-(3,5-Difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.61
TPSA :	52.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.132 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.191 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0223 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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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