1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole nitrate

Introduction

CAS No. :	73151-29-8	MDL No. :	MFCD00941391
Formula :	C24H21Cl2N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJNRUWDGCVDXLU-UHFFFAOYSA-N
M.W :	518.41	Pubchem ID :	51754
Synonyms :	REC 15-1476;Fenticonazole (nitrate)	Chemical Name :	1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole nitrate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	134.7
TPSA :	118.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.29
Log Po/w (XLOGP3) :	6.91
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	6.28
Consensus Log Po/w :	5.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.38
Solubility :	0.0000216 mg/ml ; 0.0000000417 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.21
Solubility :	0.000000321 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.77
Solubility :	0.0000000878 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine