Chemoinformaics analysis of Sikkimotoxin
Molecular Weight | 430.453 | nRot | 6 |
Heavy Atom Molecular Weight | 404.245 | nRig | 22 |
Exact Molecular Weight | 430.163 | nRing | 4 |
Solubility: LogS | -3.713 | nHRing | 1 |
Solubility: LogP | 1.365 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 62.1626 |
nHD | 1 | BPOL | 37.3674 |
QED | 0.7 |
Synth | 3.621 |
Natural Product Likeliness | 1.4 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.87 |
MDCK | 0.0000405 |
BBB | 0.224 |
PPB | 0.798301 |
VDSS | 1.014 |
FU | 0.196905 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.692 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.653 |
CYP3a4-inh | 0.692 |
CYP3a4-sub | 0.928 |
CL | 5.763 |
T12 | 0.526 |
hERG | 0.179 |
Ames | 0.038 |
ROA | 0.079 |
SkinSen | 0.12 |
Carcinogencity | 0.014 |
EI | 0.023 |
Respiratory | 0.589 |
NR-Aromatase | 0.776 |
Antiviral | Yes |
Prediction | 0.945351 |