Chemoinformaics analysis of Vomilenine
Molecular Weight | 350.418 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 26 |
Exact Molecular Weight | 350.163 | nRing | 7 |
Solubility: LogS | -2.606 | nHRing | 5 |
Solubility: LogP | 1.34 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 21 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 54.3454 |
nHD | 1 | BPOL | 27.5246 |
QED | 0.624 |
Synth | 6.527 |
Natural Product Likeliness | 2.511 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.225 |
Pgp-sub | 0.155 |
HIA | 0.635 |
CACO-2 | -4.841 |
MDCK | 0.0000166 |
BBB | 0.213 |
PPB | 0.842414 |
VDSS | 1.305 |
FU | 0.154183 |
CYP1A2-inh | 0.163 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.26 |
CYP2c9-inh | 0.298 |
CYP2c9-sub | 0.657 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.614 |
CYP3a4-inh | 0.434 |
CYP3a4-sub | 0.6 |
CL | 3.698 |
T12 | 0.18 |
hERG | 0.043 |
Ames | 0.349 |
ROA | 0.922 |
SkinSen | 0.459 |
Carcinogencity | 0.187 |
EI | 0.01 |
Respiratory | 0.953 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.580223 |