Chemoinformaics analysis of GELOMULIDE A
Molecular Weight | 374.477 | nRot | 1 |
Heavy Atom Molecular Weight | 344.237 | nRig | 23 |
Exact Molecular Weight | 374.209 | nRing | 5 |
Solubility: LogS | -4.529 | nHRing | 2 |
Solubility: LogP | 3.985 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.7538 |
nHD | 0 | BPOL | 37.0402 |
QED | 0.581 |
Synth | 5.215 |
Natural Product Likeliness | 2.476 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.484 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.775 |
MDCK | 0.0000179 |
BBB | 0.788 |
PPB | 0.966513 |
VDSS | 2.004 |
FU | 0.0518093 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.205 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.232 |
CYP2c9-sub | 0.581 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.472 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.241 |
CL | 11.168 |
T12 | 0.094 |
hERG | 0.007 |
Ames | 0.023 |
ROA | 0.769 |
SkinSen | 0.228 |
Carcinogencity | 0.048 |
EI | 0.504 |
Respiratory | 0.981 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.552663 |