4-Chloro-3-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)aniline

Introduction

CAS No. :	87170-48-7	MDL No. :	MFCD22200381
Formula :	C12H7Cl2F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMLZNVAMLNUCOY-UHFFFAOYSA-N
M.W :	323.10	Pubchem ID :	13490925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.18
TPSA :	48.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.06
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) :	-4.12
Solubility :	0.0246 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.9
Solubility :	0.0403 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000309 mg/ml ; 0.000000957 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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