52980-28-6|Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	52980-28-6	MDL No. :	MFCD01314279
Formula :	C12H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBEOYBKKSWUSBR-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	220876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.66
TPSA :	59.16 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.428 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.301 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0174 mg/ml ; 0.0000802 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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