2-Methyl-4-(trifluoromethoxy)aniline

Introduction

CAS No. :	86256-59-9	MDL No. :	MFCD01631541
Formula :	C8H8F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIDBMILLZRYZCH-UHFFFAOYSA-N
M.W :	191.15	Pubchem ID :	2775546
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.323 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.287 mg/ml ; 0.0015 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 :	1.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P305+P351+P338-P312-P304+P340-P330-P361+P364-P405-P501	UN#:	2810
Hazard Statements:	H311-H315-H319-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

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