Chemoinformaics analysis of BETA-VETIVONE
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.26 | nHRing | 0 |
Solubility: LogP | 3.533 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | 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 | 22 | 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 | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.561 |
Synth | 4.582 |
Natural Product Likeliness | 2.82 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.212 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.685 |
MDCK | 0.0000247 |
BBB | 0.101 |
PPB | 0.953494 |
VDSS | 2.749 |
FU | 0.0302362 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.604 |
CYP2c19-inh | 0.626 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.311 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.342 |
CL | 15.371 |
T12 | 0.446 |
hERG | 0.024 |
Ames | 0.01 |
ROA | 0.042 |
SkinSen | 0.339 |
Carcinogencity | 0.882 |
EI | 0.322 |
Respiratory | 0.712 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.888672 |