Methyl 5-bromo-2-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Introduction

CAS No. :	869357-63-1	MDL No. :	MFCD26395170
Formula :	C8H7BrClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYLZPYDLUUPCMM-UHFFFAOYSA-N
M.W :	280.50	Pubchem ID :	66674071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.95
TPSA :	48.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.41 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.31 mg/ml ; 0.00468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.258 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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