Basic information about inhibitors

IPAD-DB ID	C00645
Name	Theaflavins
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	3, 4, 6-trihydroxy-1, 8-bis((2S)-3, 5, 7-trihydroxychroman-2-yl)-5H-benzo[7]annulen-5-one
InChI	InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7, 21-22, 28-33, 35-37, 39H, 8-9H2, (H, 34, 38)/t21?, 22?, 28-, 29-/m0/s1
InChIKey	IPMYMEWFZKHGAX-UCNZPDGMSA-N
Canonical SMILES	OC(C=C([C@]1([H])OC2=C(C(O)=CC(O)=C2)CC1([H])O)C(C=C([C@@]3([H])C(O)([H])CC(C(O)=CC(O)=C4)=C4O3)C=C5O)=C6C5=O)=C6O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	From black tea
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	564.49
Hac(Computed by SwissADME)	41
Volume(Computed by ADMETlab 2.0)	532.646
Density(Computed by ADMETlab 2.0)	1.059
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	11
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	35
Flexibility(Computed by ADMETlab 2.0)	0.057
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-4.786
LogD(Computed by ADMETlab 2.0)	1.063

ADMET properties

logP(Computed by ADMETlab 2.0)	2.21
TPSA(Computed by SwissADME)	217.60 Ų
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	2

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)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-8.05 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 2 violations: MW>480, 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, 3 violations: TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17