Chemoinformaics analysis of Sengulone
Molecular Weight | 566.518 | nRot | 3 |
Heavy Atom Molecular Weight | 544.342 | nRig | 37 |
Exact Molecular Weight | 566.121 | nRing | 6 |
Solubility: LogS | -3.795 | nHRing | 0 |
Solubility: LogP | 6.046 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 10 | No. of Arom Bond | 23 |
nHA | 10 | APOL | 76.1294 |
nHD | 4 | BPOL | 29.0146 |
QED | 0.137 |
Synth | 4.088 |
Natural Product Likeliness | 1.232 |
NR-PPAR-gamma | 0.647 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.895 |
CACO-2 | -6.327 |
MDCK | 0.0000054 |
BBB | 0 |
PPB | 0.842762 |
VDSS | 0.422 |
FU | 0.453545 |
CYP1A2-inh | 0.887 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.639 |
CYP2c9-sub | 0.287 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.016 |
CL | 4.508 |
T12 | 0.315 |
hERG | 0.001 |
Ames | 0.364 |
ROA | 0.063 |
SkinSen | 0.947 |
Carcinogencity | 0.25 |
EI | 0.904 |
Respiratory | 0.07 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.781591 |