2,4,5-Trifluoro-3-methoxybenzoic acid

Introduction

CAS No. :	112811-65-1	MDL No. :	MFCD00153201
Formula :	C8H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVJHZWWMKFQKDC-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	2733970
Synonyms :		Chemical Name :	2,4,5-Trifluoro-3-methoxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.77
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.846 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.0 mg/ml ; 0.00486 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.372 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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