Chemoinformaics analysis of 10,10,16,17-TETRAMETHYL-6-PHENYL-3,9,15-TRIOXATETRACYCLO[12.4.0.02,7.08,13]OCTADECA-1(14),2(7),5,8(13),11-PENTAENE-4,18-DIONE
Molecular Weight | 402.446 | nRot | 1 |
Heavy Atom Molecular Weight | 380.27 | nRig | 29 |
Exact Molecular Weight | 402.147 | nRing | 5 |
Solubility: LogS | -5.738 | nHRing | 3 |
Solubility: LogP | 5.517 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 60.4294 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.521 |
Synth | 3.765 |
Natural Product Likeliness | 2.067 |
NR-PPAR-gamma | 0.745 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.652 |
MDCK | 0.0000169 |
BBB | 0.022 |
PPB | 0.974693 |
VDSS | 0.492 |
FU | 0.0146139 |
CYP1A2-inh | 0.647 |
CYP1A2-sub | 0.632 |
CYP2c19-inh | 0.871 |
CYP2c19-sub | 0.137 |
CYP2c9-inh | 0.918 |
CYP2c9-sub | 0.729 |
CYP2d6-inh | 0.437 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.73 |
CYP3a4-sub | 0.33 |
CL | 2.353 |
T12 | 0.061 |
hERG | 0.042 |
Ames | 0.074 |
ROA | 0.947 |
SkinSen | 0.209 |
Carcinogencity | 0.858 |
EI | 0.015 |
Respiratory | 0.659 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.715872 |