Basic information about inhibitors

IPAD-DB ID	C01338
Name	Hypericin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 1 6 O 8
Molecular Weight	504.4g/mol
IUPAC Name	9, 11, 13, 16, 18, 20-hexahydroxy-5, 24-dimethyloctacyclo[13.11.1.12, 10.03, 8.04, 25.019, 27.021, 26.014, 28]octacosa-1(26), 2, 4(25), 5, 8, 10, 12, 14(28), 15(27), 16, 18, 20, 23-tridecaene-7, 22-dione
InChI	InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6, 33-38H, 1-2H3
InChIKey	YDOIFHVUBCIUHF-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
PubChem CID	3663
DrugBank Accession Number	-
CAS Registry Number	548-04-9, 1372719-41-9

Biological activity data

Ki	-
EC50	-
IC50	0.9 μM(Aβ ), 26.8 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)
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	504.44
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	489.759
Density(Computed by ADMETlab 2.0)	1.029
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	22
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	37
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-9.152
LogD(Computed by ADMETlab 2.0)	2.346

ADMET properties

logP(Computed by ADMETlab 2.0)	5.08
TPSA(Computed by SwissADME)	155.52 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
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)	-5.32 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 2 violations: MW>500, NHorOH>5
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, WLOGP>5.6, MR>130
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 4 violations: XLOGP3>5, TPSA>150, #rings>7, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17