Chemoinformaics analysis of Oenothein A
Molecular Weight | 2353.63 | nRot | 15 |
Heavy Atom Molecular Weight | 2281.06 | nRig | 128 |
Exact Molecular Weight | 2352.23 | nRing | 16 |
Solubility: LogS | -1.614 | nHRing | 4 |
Solubility: LogP | 1.549 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 12 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 240 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 168 | No. of Aromatic Carbocycles | 12 |
nHetero | 66 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 102 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 72 |
No. of Oxygen atom | 66 | No. of Arom Bond | 72 |
nHA | 66 | APOL | 271.281 |
nHD | 36 | BPOL | 111.291 |
QED | 0.03 |
Synth | 9.215 |
Natural Product Likeliness | 0.683 |
NR-PPAR-gamma | 0 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.06 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -8.329 |
MDCK | 0.00000218 |
BBB | 0 |
PPB | 0.889788 |
VDSS | -0.583 |
FU | 12.2485 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.001 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 9.241 |
T12 | 0.998 |
hERG | 0 |
Ames | 0.004 |
ROA | 0 |
SkinSen | 0.98 |
Carcinogencity | 0 |
EI | 0.979 |
Respiratory | 0 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.746468 |