Basic information about inhibitors

IPAD-DB ID	D00033
Name	Daunomycinone
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 1 H 1 8 O 8
Molecular Weight	398.4 g/mol
IUPAC Name	(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
InChI	InChI=1S/C21H18O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,11,23,25-26,28H,6-7H2,1-2H3/t11-,21-/m0/s1
InChIKey	YOFDHOWPGULAQF-MQJDWESPSA-N
Canonical SMILES	CC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O
PubChem CID	83843
DrugBank Accession Number	-
CAS Registry Number	21794-55-8

Biological activity data

Ki	-
EC50	-
IC50	Inactive at 250 μM
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects
Research Models	IMR32 human neuroblastoma cells,
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	398.36
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	384.14
Density(Computed by ADMETlab 2.0)	1.036
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	4
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.087
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.073
LogD(Computed by ADMETlab 2.0)	1.864

ADMET properties

logP(Computed by ADMETlab 2.0)	3.547
TPSA(Computed by SwissADME)	141.36
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.71

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55