Chemoinformaics analysis of veraguensine
Molecular Weight | 298.467 | nRot | 15 |
Heavy Atom Molecular Weight | 264.195 | nRig | 1 |
Exact Molecular Weight | 298.251 | nRing | 1 |
Solubility: LogS | -4.477 | nHRing | 1 |
Solubility: LogP | 4.634 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 55.137 |
nHD | 1 | BPOL | 36.713 |
QED | 0.468 |
Synth | 3.119 |
Natural Product Likeliness | 1.109 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.26 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.579 |
MDCK | 0.0000128 |
BBB | 0.376 |
PPB | 0.958493 |
VDSS | 1.273 |
FU | 0.0269297 |
CYP1A2-inh | 0.249 |
CYP1A2-sub | 0.483 |
CYP2c19-inh | 0.313 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.446 |
CYP3a4-sub | 0.106 |
CL | 8.912 |
T12 | 0.345 |
hERG | 0.054 |
Ames | 0.003 |
ROA | 0.006 |
SkinSen | 0.822 |
Carcinogencity | 0.042 |
EI | 0.898 |
Respiratory | 0.023 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.569322 |