5-Bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Introduction

CAS No. :	104612-36-4	MDL No. :	MFCD07363801
Formula :	C6H4BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYXOTADLHQJPIP-UHFFFAOYSA-N
M.W :	218.00	Pubchem ID :	2764024
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 :	41.72
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.75 mg/ml ; 0.00801 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.4 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.49 mg/ml ; 0.00684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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