2-Methyl-5-trifluoromethoxyaniline

Introduction

CAS No. :	933674-93-2	MDL No. :	MFCD07777196
Formula :	C8H8F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSUXTASOGISSKI-UHFFFAOYSA-N
M.W :	191.15	Pubchem ID :	26596657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.5
TPSA :	35.25 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.612 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.821 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.168 mg/ml ; 0.000881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:
GHS Pictogram:

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