Methyl 5-bromo-2-methoxy-4-(trifluoromethyl)benzoate

Introduction

CAS No. :	1131587-97-7	MDL No. :	MFCD11110856
Formula :	C10H8BrF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVIIEWCHQVKVDM-UHFFFAOYSA-N
M.W :	313.07	Pubchem ID :	44828916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.92
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0423 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0566 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0149 mg/ml ; 0.0000475 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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