Chemoinformaics analysis of gamma-Eudesmol
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -3.642 | nHRing | 0 |
Solubility: LogP | 3.868 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.663 |
Synth | 3.788 |
Natural Product Likeliness | 2.528 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.099 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.58 |
MDCK | 0.0000141 |
BBB | 0.302 |
PPB | 0.963742 |
VDSS | 2.186 |
FU | 0.0219082 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.567 |
CYP2c19-inh | 0.196 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.163 |
CYP2c9-sub | 0.564 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.216 |
CL | 7.384 |
T12 | 0.261 |
hERG | 0.014 |
Ames | 0.003 |
ROA | 0.015 |
SkinSen | 0.428 |
Carcinogencity | 0.069 |
EI | 0.962 |
Respiratory | 0.189 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.872103 |