Chemoinformaics analysis of Cedran-diol, 8S,13-
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 238.193 | nRing | 3 |
Solubility: LogS | -2.183 | nHRing | 0 |
Solubility: LogP | 2.385 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.737 |
Synth | 5.752 |
Natural Product Likeliness | 2.855 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.66 |
MDCK | 0.0000251 |
BBB | 0.82 |
PPB | 0.817889 |
VDSS | 1.132 |
FU | 0.208261 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.367 |
CYP3a4-inh | 0.381 |
CYP3a4-sub | 0.26 |
CL | 13.135 |
T12 | 0.336 |
hERG | 0.015 |
Ames | 0.017 |
ROA | 0.077 |
SkinSen | 0.084 |
Carcinogencity | 0.053 |
EI | 0.371 |
Respiratory | 0.656 |
NR-Aromatase | 0.061 |
Antiviral | Yes |
Prediction | 0.87193 |