2-Bromo-1-methoxy-3,5-bis(trifluoromethyl)benzene

Introduction

CAS No. :	1261667-41-7	MDL No. :	MFCD18390181
Formula :	C9H5BrF6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXRADAZCEPPFKP-UHFFFAOYSA-N
M.W :	323.03	Pubchem ID :	71744203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	50.64
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	6.8
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00729 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0178 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00241 mg/ml ; 0.00000746 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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