2-Bromo-4-methyl-1-(trifluoromethoxy)benzene

Introduction

CAS No. :	887268-25-9	MDL No. :	MFCD04972699
Formula :	C8H6BrF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDOAHMKYIMHORO-UHFFFAOYSA-N
M.W :	255.03	Pubchem ID :	40427091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.79
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0143 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.0221 mg/ml ; 0.0000867 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0138 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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