Chemoinformaics analysis of Leptolepisol B
Molecular Weight | 574.623 | nRot | 16 |
Heavy Atom Molecular Weight | 536.319 | nRig | 18 |
Exact Molecular Weight | 574.241 | nRing | 3 |
Solubility: LogS | -3.914 | nHRing | 0 |
Solubility: LogP | 1.052 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 11 | No. of Arom Bond | 18 |
nHA | 11 | APOL | 84.2601 |
nHD | 6 | BPOL | 46.8019 |
QED | 0.149 |
Synth | 3.906 |
Natural Product Likeliness | 0.711 |
NR-PPAR-gamma | 0.448 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.06 |
Pgp-sub | 0.408 |
HIA | 0.764 |
CACO-2 | -5.671 |
MDCK | 0.000026 |
BBB | 0.361 |
PPB | 0.694797 |
VDSS | 0.793 |
FU | 0.164389 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.341 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.739 |
CYP2d6-inh | 0.124 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.835 |
CYP3a4-sub | 0.842 |
CL | 9.401 |
T12 | 0.817 |
hERG | 0.22 |
Ames | 0.07 |
ROA | 0.017 |
SkinSen | 0.058 |
Carcinogencity | 0.025 |
EI | 0.007 |
Respiratory | 0.002 |
NR-Aromatase | 0.697 |
Antiviral | Yes |
Prediction | 0.903646 |