1-Methoxy-3,5-bis(trifluoromethyl)benzene

Introduction

CAS No. :	349-60-0	MDL No. :	MFCD00728736
Formula :	C9H6F6O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HQZFGUOTUIHWLR-UHFFFAOYSA-N
M.W :	244.13	Pubchem ID :	2737804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.94
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0198 mg/ml ; 0.000081 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0183 mg/ml ; 0.0000751 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0121 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

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

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