3-(2,3,6-Trifluorophenyl)acrylic acid

Introduction

CAS No. :	230295-12-2	MDL No. :	MFCD00061213
Formula :	C9H5F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLYDUMMUGMYVHJ-DAFODLJHSA-N
M.W :	202.13	Pubchem ID :	5708776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.99
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.451 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.512 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.4 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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