Methyl 5-bromo-2-(difluoromethoxy)benzoate

Introduction

CAS No. :	1131587-78-4	MDL No. :	MFCD11110847
Formula :	C9H7BrF2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBPSOKPHMMEARW-UHFFFAOYSA-N
M.W :	281.05	Pubchem ID :	44828932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.02
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.05 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.043 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0601 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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