5-Phenyl-2-(trifluoromethyl)furan-3-carboxylic acid

Introduction

CAS No. :	23584-85-2	MDL No. :	MFCD01313502
Formula :	C12H7F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEFJRMAEBBJXSY-UHFFFAOYSA-N
M.W :	256.18	Pubchem ID :	2776436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.11
TPSA :	50.44 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0593 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0381 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0104 mg/ml ; 0.0000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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