Basic information about inhibitors

IPAD-DB ID	D01434
Name	Daunorubicin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 7 H 2 9 N O 1 0
Molecular Weight	527.5 g/mol
IUPAC Name	(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
InChI	InChI=1S/C27H29NO10/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/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
InChIKey	STQGQHZAVUOBTE-VGBVRHCVSA-N
Canonical SMILES	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
PubChem CID	30323
DrugBank Accession Number	DB00694
CAS Registry Number	20830-81-3

Biological activity data

Ki
EC50
IC50	1.3 μM (K19), 0.3 μM (K18), 4.5 μM (K18 With heparin), 4.0 μM (ΔK280 Without heparin), 0.1 μM (hTau23), 3.4 μM (hTau25)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Tau protein
Effects	(1)Able to inhibit PHF formation with IC50 values of 1–5 μM and to disassemble preformed PHFs at DC50 values of 2–4 μM, (2)Disassembly of PHFs (DC50): 3.1μM (K19), 4.0μM (K18), 4.5μM (K18 With heparin), 7.4μM (ΔK280 Without heparin), 8.2μM (hTau23), ＞60μM (hTau24),
Research Models	N2a Cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	527.52
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	507.937
Density(Computed by ADMETlab 2.0)	1.038
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)	28
Flexibility(Computed by ADMETlab 2.0)	0.143
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-2.565
LogD(Computed by ADMETlab 2.0)	1.002

ADMET properties

logP(Computed by ADMETlab 2.0)	1.778
TPSA(Computed by SwissADME)	185.84
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	5
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)	-8.22

Druglikeness

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