3,4,5-Trifluorobenzoic acid

Introduction

CAS No. :	121602-93-5	MDL No. :	MFCD00074962
Formula :	C7H3F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VJMYKESYFHYUEQ-UHFFFAOYSA-N
M.W :	176.09	Pubchem ID :	853154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.28
TPSA :	37.3 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.808 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.25 mg/ml ; 0.00707 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.436 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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

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