Chemoinformaics analysis of (-)-Fenchone
Molecular Weight | 152.237 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 17 |
Exact Molecular Weight | 152.12 | nRing | 2 |
Solubility: LogS | -5.309 | nHRing | 0 |
Solubility: LogP | 4.113 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.537 |
Synth | 2.868 |
Natural Product Likeliness | 1.819 |
NR-PPAR-gamma | 0.163 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.026 |
HIA | 0.019 |
CACO-2 | -4.755 |
MDCK | 0.0000214 |
BBB | 0.014 |
PPB | 0.766565 |
VDSS | 1.2 |
FU | 0.155201 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.748 |
CYP2c19-inh | 0.936 |
CYP2c19-sub | 0.184 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.64 |
CYP2d6-sub | 0.584 |
CYP3a4-inh | 0.603 |
CYP3a4-sub | 0.188 |
CL | 14.09 |
T12 | 0.379 |
hERG | 0.022 |
Ames | 0.111 |
ROA | 0.37 |
SkinSen | 0.193 |
Carcinogencity | 0.827 |
EI | 0.061 |
Respiratory | 0.949 |
NR-Aromatase | 0.827 |
Antiviral | No |
Prediction | 0.927052 |