5-[4-(Trifluoromethoxy)phenyl]furan-2-carboxylic Acid

Introduction

CAS No. :	638160-01-7	MDL No. :	MFCD02215949
Formula :	C12H7F3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KHCLEQZLFHIDBP-UHFFFAOYSA-N
M.W :	272.18	Pubchem ID :	960725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.79
TPSA :	59.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0262 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00633 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0202 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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

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