1214361-05-3 Methyl 3-chloro-6-oxo-1,6-dihydropyridine-2-carboxylate

Introduction

CAS No. :	1214361-05-3	MDL No. :	N/A
Formula :	C7H6ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	187.58	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.35
TPSA :	59.16 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.38 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.86 mg/ml ; 0.0366 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.444 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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