Basic information about inhibitors

IPAD-DB ID	D00004
Name	Daunomycinol
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 1 N O 1 0
Molecular Weight	529.5 g/mol
IUPAC Name	(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
InChI	InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
InChIKey	HJEZFVLKJYFNQW-PRFXOSGESA-N
Canonical SMILES	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N)O
PubChem CID	443832
DrugBank Accession Number	-
CAS Registry Number	28008-55-1

Biological activity data

Ki	-
EC50	-
IC50	100 ± 14 μM (Aβ1–40 fibril)
Inhibition	10 % at 20 μM (Aβ 1–40)
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)	529.54
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	510.573
Density(Computed by ADMETlab 2.0)	1.036
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.148
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-2.492
LogD(Computed by ADMETlab 2.0)	0.602

ADMET properties

logP(Computed by ADMETlab 2.0)	1.609
TPSA(Computed by SwissADME)	189
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.51

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17