Chemoinformaics analysis of Cedrane
Molecular Weight | 206.373 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 206.203 | nRing | 3 |
Solubility: LogS | -6.036 | nHRing | 0 |
Solubility: LogP | 5.099 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 42.3866 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.547 |
Synth | 5.289 |
Natural Product Likeliness | 3.3 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.688 |
MDCK | 0.0000159 |
BBB | 0.846 |
PPB | 0.967137 |
VDSS | 1.753 |
FU | 0.0393272 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.54 |
CYP2c19-inh | 0.256 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.42 |
CYP2c9-sub | 0.618 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.812 |
CYP3a4-inh | 0.325 |
CYP3a4-sub | 0.312 |
CL | 14.953 |
T12 | 0.067 |
hERG | 0.012 |
Ames | 0.006 |
ROA | 0.059 |
SkinSen | 0.135 |
Carcinogencity | 0.02 |
EI | 0.917 |
Respiratory | 0.854 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.935264 |