Methyl 4-bromo-2-(trifluoromethoxy)benzoate

Introduction

CAS No. :	933785-18-3	MDL No. :	MFCD12761592
Formula :	C9H6BrF3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDAATKCEXCYIPG-UHFFFAOYSA-N
M.W :	299.04	Pubchem ID :	45108161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.91
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0181 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0109 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0143 mg/ml ; 0.0000457 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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