Ethyl 4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Introduction

CAS No. :	821791-58-6	MDL No. :	MFCD08234670
Formula :	C9H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGSWOEOJYNQPRP-UHFFFAOYSA-N
M.W :	215.63	Pubchem ID :	11615451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.06
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.13 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	11.8 mg/ml ; 0.0549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.544 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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