Sodium 6-fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylate

Introduction

CAS No. :	96201-88-6	MDL No. :	MFCD22648381
Formula :	C23H14F2NNaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	397.35	Pubchem ID :	-
Synonyms :	DuP785 sodium;NSC 368390 sodium;NSC 368390;DUP-785;BRQ;Bipenquinate	Chemical Name :	Sodium 6-fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.04
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.51
TPSA :	53.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.12
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	6.3
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000265 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.44
Solubility :	0.000143 mg/ml ; 0.000000359 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.0
Solubility :	0.000000401 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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