1-Methoxy-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	710-18-9	MDL No. :	MFCD00216942
Formula :	C8H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOAFZIOGGDPYKK-UHFFFAOYSA-N
M.W :	192.14	Pubchem ID :	2724973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.62
TPSA :	18.46 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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.115 mg/ml ; 0.000599 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.0938 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.134 mg/ml ; 0.0007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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