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

Introduction

CAS No. :	1131587-92-2	MDL No. :	MFCD11110855
Formula :	C9H6BrF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFAKQPQSRXDSBA-UHFFFAOYSA-N
M.W :	299.04	Pubchem ID :	44828915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.45
TPSA :	46.53 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0292 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.0183 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0706 mg/ml ; 0.000236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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