Chemoinformaics analysis of PHORBOL 12-MYRISTATE 13-ACETATE
Molecular Weight | 616.836 | nRot | 15 |
Heavy Atom Molecular Weight | 560.388 | nRig | 21 |
Exact Molecular Weight | 616.398 | nRing | 4 |
Solubility: LogS | -4.589 | nHRing | 0 |
Solubility: LogP | 6.467 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 103.876 |
nHD | 3 | BPOL | 62.2556 |
QED | 0.12 |
Synth | 4.975 |
Natural Product Likeliness | 2.378 |
NR-PPAR-gamma | 0.188 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.203 |
CACO-2 | -4.887 |
MDCK | 0.000017 |
BBB | 0.794 |
PPB | 0.960376 |
VDSS | 1.177 |
FU | 0.0327157 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.312 |
CYP2c19-sub | 0.24 |
CYP2c9-inh | 0.551 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.832 |
CYP3a4-sub | 0.153 |
CL | 2.785 |
T12 | 0.006 |
hERG | 0.705 |
Ames | 0.072 |
ROA | 0.968 |
SkinSen | 0.195 |
Carcinogencity | 0.03 |
EI | 0.005 |
Respiratory | 0.976 |
NR-Aromatase | 0.977 |
Antiviral | Yes |
Prediction | 0.630796 |