Chemoinformaics analysis of trans-Calamenen-10-ol
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.687 | nHRing | 0 |
Solubility: LogP | 3.734 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.5214 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.761 |
Synth | 3.461 |
Natural Product Likeliness | 1.794 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.416 |
Pgp-sub | 0.058 |
HIA | 0.004 |
CACO-2 | -4.401 |
MDCK | 0.0000158 |
BBB | 0.4 |
PPB | 0.907624 |
VDSS | 3.071 |
FU | 0.0963776 |
CYP1A2-inh | 0.33 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.629 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.388 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.844 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.789 |
CL | 7.346 |
T12 | 0.183 |
hERG | 0.048 |
Ames | 0.121 |
ROA | 0.137 |
SkinSen | 0.15 |
Carcinogencity | 0.2 |
EI | 0.305 |
Respiratory | 0.055 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.791829 |