Chemoinformaics analysis of Solasodiene
Molecular Weight | 395.631 | nRot | 0 |
Heavy Atom Molecular Weight | 354.303 | nRig | 30 |
Exact Molecular Weight | 395.319 | nRing | 6 |
Solubility: LogS | -5.597 | nHRing | 2 |
Solubility: LogP | 5.825 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 74.3305 |
nHD | 1 | BPOL | 43.4375 |
QED | 0.536 |
Synth | 5.53 |
Natural Product Likeliness | 3.277 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.988 |
Pgp-sub | 0 |
HIA | 0.023 |
CACO-2 | -4.922 |
MDCK | 0.0000201 |
BBB | 0.756 |
PPB | 0.968957 |
VDSS | 1.731 |
FU | 0.023276 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.97 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.542 |
CYP3a4-sub | 0.771 |
CL | 22.282 |
T12 | 0.049 |
hERG | 0.853 |
Ames | 0.025 |
ROA | 0.175 |
SkinSen | 0.958 |
Carcinogencity | 0.053 |
EI | 0.007 |
Respiratory | 0.97 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.50858 |