Chemoinformaics analysis of 10,13-DIHYDROXY-16,17-DIMETHOXY-6-PROP-1-EN-2-YL-2,7,20-TRIOXAPENTACYCLO[11.8.0.03,11.04,8.014,19]HENICOSA-3(11),4(8),9,14,16,18-HEXAEN-12-ONE
Molecular Weight | 426.421 | nRot | 3 |
Heavy Atom Molecular Weight | 404.245 | nRig | 30 |
Exact Molecular Weight | 426.131 | nRing | 5 |
Solubility: LogS | -3.303 | nHRing | 3 |
Solubility: LogP | -1.367 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 59.4954 |
nHD | 2 | BPOL | 31.6186 |
QED | 0.119 |
Synth | 4.79 |
Natural Product Likeliness | 1.978 |
NR-PPAR-gamma | 0.858 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.95 |
HIA | 0.968 |
CACO-2 | -6.412 |
MDCK | 0.0000708 |
BBB | 0.232 |
PPB | 0.811323 |
VDSS | 0.733 |
FU | 0.238076 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.013 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.002 |
CL | 1.444 |
T12 | 0.668 |
hERG | 0.016 |
Ames | 0.727 |
ROA | 0.058 |
SkinSen | 0.03 |
Carcinogencity | 0.04 |
EI | 0.006 |
Respiratory | 0.01 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.823216 |