3,5-Difluoro-4-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	261945-09-9	MDL No. :	MFCD01631619
Formula :	C8H3F5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKESWMDKZFRERU-UHFFFAOYSA-N
M.W :	226.10	Pubchem ID :	23443746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.32
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.06

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 :	0.226 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.248 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.135 mg/ml ; 0.000597 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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