Ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate

Introduction

CAS No. :	175026-96-7	MDL No. :	MFCD03265970
Formula :	C19H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFJGFNHRMPMALC-UHFFFAOYSA-N
M.W :	319.31	Pubchem ID :	5522952
Synonyms :		Chemical Name :	Ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.12
TPSA :	76.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0653 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0645 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000399 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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