2-Oxo-1,2-dihydroquinoline-4-carboxylic acid

Introduction

CAS No. :	15733-89-8	MDL No. :	MFCD00464512
Formula :	C10H7NO3	Boiling Point :	-
Linear Structure Formula :	C9NH5(OH)(COOH)	InChI Key :	MFSHNFBQNVGXJX-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	85076
Synonyms :		Chemical Name :	2-Oxo-1,2-dihydroquinoline-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.53
TPSA :	70.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.73 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.47 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.197 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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