6-Fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid

Introduction

CAS No. :	96187-53-0	MDL No. :	MFCD00866437
Formula :	C23H15F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHEZJEYUWHETKO-UHFFFAOYSA-N
M.W :	375.37	Pubchem ID :	57030
Synonyms :	DUP785;NSC 368390	Chemical Name :	6-Fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.04
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.46
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	6.69
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	6.3
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000327 mg/ml ; 0.000000871 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.39
Solubility :	0.000155 mg/ml ; 0.000000412 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.0
Solubility :	0.000000379 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

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