2-(Trifluoromethoxy)benzoic acid

Introduction

CAS No. :	1979-29-9	MDL No. :	MFCD00052325
Formula :	C8H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMYSPFGUBNENSE-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	2777223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.08
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.206 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0759 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.813 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H412	Packing Group:	N/A
GHS Pictogram:

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