3-(2-Fluoro-4-(trifluoromethyl)phenyl)acrylic acid

Introduction

CAS No. :	262608-88-8	MDL No. :	MFCD00236292
Formula :	C10H6F4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWBLGORXWYIISR-DUXPYHPUSA-N
M.W :	234.15	Pubchem ID :	5709646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.07
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.157 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.117 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.217 mg/ml ; 0.000925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine