(E)-3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylic acid

Introduction

CAS No. :	2306388-57-6	MDL No. :	MFCD32215326
Formula :	C20H13F6NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRWKJGIKIBTXMV-AWNIVKPZSA-N
M.W :	445.31	Pubchem ID :	139291005
Synonyms :		Chemical Name :	(E)-3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.14
TPSA :	79.55 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	7.35
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	4.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00136 mg/ml ; 0.00000305 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.42
Solubility :	0.000169 mg/ml ; 0.00000038 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.39
Solubility :	0.000181 mg/ml ; 0.000000407 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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