3-Methoxy-N-methyl-5-(trifluoromethyl)aniline

Introduction

CAS No. :	1260854-98-5	MDL No. :	N/A
Formula :	C9H10F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRHVQFZGEMKTMG-UHFFFAOYSA-N
M.W :	205.18	Pubchem ID :	23558979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.24
TPSA :	21.26 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.22 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.282 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0286 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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