Detailed Information for D01202

Basic information about inhibitors

IPAD-DB ID D01202
Name Aflatoxin B1
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 7 H 1 2 O 6
Molecular Weight 312.27
IUPAC Name (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
InChIKey OQIQSTLJSLGHID-WNWIJWBNSA-N
Canonical SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
PubChem CID 186907
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
Effects -
Research Models -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 312.27
Hac(Computed by SwissADME) 23
Volume(Computed by ADMETlab 2.0) 294.092
Density(Computed by ADMETlab 2.0) 1.061
nRing(Computed by ADMETlab 2.0) 5
MaxRing(Computed by ADMETlab 2.0) 19
nHet(Computed by ADMETlab 2.0) 6
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 25
Flexibility(Computed by ADMETlab 2.0) 0.04
Stero Centers(Computed by ADMETlab 2.0) 2
LogS(Computed by ADMETlab 2.0) -3.945
LogD(Computed by ADMETlab 2.0) 1.258

ADMET properties

logP(Computed by ADMETlab 2.0) 1.596
TPSA(Computed by SwissADME) 74.97
Hbond Acceptor(Computed by SwissADME) 6
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 1

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) Yes
P-gp Substrate(Computed by SwissADME) No
CYP1A2 Inhibitor(Computed by SwissADME) No
CYP2C19 Inhibitor(Computed by SwissADME) Yes
CYP2C9 Inhibitor(Computed by SwissADME) No
CYP2D6 Inhibitor(Computed by SwissADME) Yes
CYP3A4 Inhibitor(Computed by SwissADME) Yes
log Kp(Skin Permeation)(Computed by SwissADME) -7.05

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 0
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 0
Bioavailability Score(Computed by SwissADME) 0.55