6-Chloro-2-oxo-1,2-dihydropyridine-4-carboxylic acid

Introduction

CAS No. :	6313-51-5	MDL No. :	MFCD07437951
Formula :	C6H4ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKBKBWHQEQTDOE-UHFFFAOYSA-N
M.W :	173.55	Pubchem ID :	236980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.03
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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	6.35 mg/ml ; 0.0366 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	8.2 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.1 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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:

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