3-(3,5-Bis(trifluoromethyl)phenyl)acrylic acid

Introduction

CAS No. :	155814-20-3	MDL No. :	MFCD00799487
Formula :	C11H6F6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZKCKOPHMWHBHR-OWOJBTEDSA-N
M.W :	284.15	Pubchem ID :	2063615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.12
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	6.02
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0388 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.022 mg/ml ; 0.0000773 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0666 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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