Chemoinformaics analysis of 13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 | 4 |
Heavy Atom Molecular Weight | 404.245 | nRig | 27 |
Exact Molecular Weight | 426.131 | nRing | 5 |
Solubility: LogS | -4.165 | nHRing | 3 |
Solubility: LogP | 2.51 | 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 | 0.714 |
Synth | 4.179 |
Natural Product Likeliness | 2.242 |
NR-PPAR-gamma | 0.698 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -5.047 |
MDCK | 0.0000173 |
BBB | 0.797 |
PPB | 0.828364 |
VDSS | 1.061 |
FU | 0.11975 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.474 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.51 |
CYP2d6-inh | 0.092 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.346 |
CYP3a4-sub | 0.838 |
CL | 5.436 |
T12 | 0.238 |
hERG | 0.048 |
Ames | 0.846 |
ROA | 0.876 |
SkinSen | 0.724 |
Carcinogencity | 0.9 |
EI | 0.023 |
Respiratory | 0.459 |
NR-Aromatase | 0.671 |
Antiviral | Yes |
Prediction | 0.841854 |