13721-01-2|4-Oxo-1,4-dihydroquinoline-3-carboxylic acid

Introduction

CAS No. :	13721-01-2	MDL No. :	MFCD00498984
Formula :	C10H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILNJBIQQAIIMEY-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	220875
Synonyms :

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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.439 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.22 mg/ml ; 0.00116 mol/l
Class :	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 :	1.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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