Chemoinformaics analysis of beta-Ylangene
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 204.188 | nRing | 4 |
Solubility: LogS | -5.219 | nHRing | 0 |
Solubility: LogP | 4.416 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 39 | 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 | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.559 |
Synth | 5.151 |
Natural Product Likeliness | 3.197 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.509 |
MDCK | 0.0000203 |
BBB | 0.923 |
PPB | 0.907382 |
VDSS | 1.032 |
FU | 0.050538 |
CYP1A2-inh | 0.299 |
CYP1A2-sub | 0.662 |
CYP2c19-inh | 0.173 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.313 |
CYP2c9-sub | 0.287 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.61 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.416 |
CL | 16.34 |
T12 | 0.058 |
hERG | 0.02 |
Ames | 0.025 |
ROA | 0.567 |
SkinSen | 0.03 |
Carcinogencity | 0.056 |
EI | 0.031 |
Respiratory | 0.739 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.912264 |