1-Methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid

Introduction

CAS No. :	67984-94-5	MDL No. :	MFCD08754095
Formula :	C11H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DFNCYDFCUVAFDG-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	12415351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.43
TPSA :	59.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.443 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.44 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.574 mg/ml ; 0.00282 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:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P321-P332+P313-P337+P313-P340-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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