5-Bromo-2-(trifluoromethoxy)phenol

Introduction

CAS No. :	1048963-39-8	MDL No. :	MFCD21333031
Formula :	C7H4BrF3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJWAGGWLHRHYOE-UHFFFAOYSA-N
M.W :	257.00	Pubchem ID :	57429876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.85
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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0416 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0503 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.127 mg/ml ; 0.000495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

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

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