Chemoinformaics analysis of (5r,8r,9s,10r)-12-Oxo-Ent-3,13-Clerodien-15-Oic-Acid
Molecular Weight | 318.457 | nRot | 5 |
Heavy Atom Molecular Weight | 288.217 | nRig | 14 |
Exact Molecular Weight | 318.219 | nRing | 2 |
Solubility: LogS | -3.982 | nHRing | 0 |
Solubility: LogP | 4.707 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 55.8098 |
nHD | 1 | BPOL | 31.8322 |
QED | 0.6 |
Synth | 4.477 |
Natural Product Likeliness | 2.285 |
NR-PPAR-gamma | 0.105 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.873 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -5.001 |
MDCK | 0.000022 |
BBB | 0.394 |
PPB | 0.944775 |
VDSS | 0.491 |
FU | 0.0687346 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.762 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.334 |
CYP2c9-sub | 0.41 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.232 |
CL | 6.683 |
T12 | 0.32 |
hERG | 0.023 |
Ames | 0.005 |
ROA | 0.177 |
SkinSen | 0.932 |
Carcinogencity | 0.416 |
EI | 0.202 |
Respiratory | 0.945 |
NR-Aromatase | 0.528 |
Antiviral | Yes |
Prediction | 0.588334 |