Chemoinformaics analysis of GELOMULIDE B
Molecular Weight | 388.46 | nRot | 1 |
Heavy Atom Molecular Weight | 360.236 | nRig | 26 |
Exact Molecular Weight | 388.189 | nRing | 6 |
Solubility: LogS | -4.856 | nHRing | 3 |
Solubility: LogP | 3.753 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 60.2222 |
nHD | 0 | BPOL | 36.7698 |
QED | 0.508 |
Synth | 5.754 |
Natural Product Likeliness | 3.448 |
NR-PPAR-gamma | 0.76 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -5.112 |
MDCK | 0.0000181 |
BBB | 0.67 |
PPB | 0.832365 |
VDSS | 2.323 |
FU | 0.269022 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.363 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.271 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.397 |
CYP3a4-inh | 0.341 |
CYP3a4-sub | 0.336 |
CL | 11.55 |
T12 | 0.028 |
hERG | 0.003 |
Ames | 0.695 |
ROA | 0.957 |
SkinSen | 0.131 |
Carcinogencity | 0.327 |
EI | 0.402 |
Respiratory | 0.977 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.684607 |