3-(Trifluoromethyl)anisole

Introduction

CAS No. :	454-90-0	MDL No. :	MFCD00000385
Formula :	C8H7F3O	Boiling Point :	-
Linear Structure Formula :	C6H4(CF3)(OCH3)	InChI Key :	XHONYVFDZSPELQ-UHFFFAOYSA-N
M.W :	176.14	Pubchem ID :	96691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.94
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.191 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.349 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0688 mg/ml ; 0.000391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	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