(E)-1-(Pyridin-4-yl)-3-(7-(trifluoromethyl)quinolin-2-yl)prop-2-en-1-one

Introduction

CAS No. :	1462249-75-7	MDL No. :	MFCD28386154
Formula :	C18H11F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAJOMYABKVAZCN-AATRIKPKSA-N
M.W :	328.29	Pubchem ID :	71730058
Synonyms :		Chemical Name :	(E)-1-(Pyridin-4-yl)-3-(7-(trifluoromethyl)quinolin-2-yl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.35
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	5.59
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	3.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0103 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0129 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000592 mg/ml ; 0.00000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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