Chemoinformaics analysis of Clerodane-Diterpenes
Molecular Weight | 278.524 | nRot | 4 |
Heavy Atom Molecular Weight | 240.22 | nRig | 11 |
Exact Molecular Weight | 278.297 | nRing | 2 |
Solubility: LogS | -6.838 | nHRing | 0 |
Solubility: LogP | 7.031 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 58.7381 |
nHD | 0 | BPOL | 38.1219 |
QED | 0.537 |
Synth | 4.082 |
Natural Product Likeliness | 2.43 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.154 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.69 |
MDCK | 0.00000732 |
BBB | 0.556 |
PPB | 0.987676 |
VDSS | 2.326 |
FU | 0.0179368 |
CYP1A2-inh | 0.139 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.17 |
CYP2c9-sub | 0.533 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.566 |
CYP3a4-inh | 0.3 |
CYP3a4-sub | 0.33 |
CL | 15.134 |
T12 | 0.056 |
hERG | 0.014 |
Ames | 0.004 |
ROA | 0.025 |
SkinSen | 0.612 |
Carcinogencity | 0.015 |
EI | 0.889 |
Respiratory | 0.483 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.627086 |