Basic information about inhibitors

IPAD-DB ID	D01436
Name	Daunorubicin hydrochloride
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 0 C l N O 1 0
Molecular Weight	564.0 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;hydrochloride
InChI	InChI=1S/C27H29NO10.ClH/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;1H/t10-,14-,16-,17-,22+,27-;/m0./s1
InChIKey	GUGHGUXZJWAIAS-QQYBVWGSSA-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.Cl
PubChem CID	62770
DrugBank Accession Number	-
CAS Registry Number	23541-50-6

Biological activity data

Ki
EC50
IC50	1.4 μM (Aβ ), >200 μM (Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Tau Filament
Effects
Research Models	In vitro, Escherichia coli BL21 (DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	563.98
Hac(Computed by SwissADME)	39
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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.87

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