2-Methoxy-5-(trifluoromethyl)phenol

Introduction

CAS No. :	349-67-7	MDL No. :	MFCD09832299
Formula :	C8H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHTWPKLLBRDFNP-UHFFFAOYSA-N
M.W :	192.14	Pubchem ID :	11332988
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.96
TPSA :	29.46 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.54 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.902 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.278 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3265
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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