Methyl 7-methoxy-4-oxo-1,4-dihydroquinoline-6-carboxylate

Introduction

CAS No. :	205448-65-3	MDL No. :	MFCD13192255
Formula :	C12H11NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TYKSVPGCVLNVIO-UHFFFAOYSA-N
M.W :	233.22	Pubchem ID :	22646623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.34
TPSA :	68.39 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.944 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.888 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0354 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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