(E)-3-(2-Propyl-6-(trifluoromethyl)pyridin-3-yl)acrylic acid

Introduction

CAS No. :	1005174-17-3	MDL No. :	MFCD30478615
Formula :	C12H12F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNCIJHJOEHBPBF-FNORWQNLSA-N
M.W :	259.22	Pubchem ID :	68780604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.49
TPSA :	50.19 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.165 mg/ml ; 0.000635 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0615 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.069 mg/ml ; 0.000266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
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