Chemoinformaics analysis of Gymnomitrol
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -3.739 | nHRing | 0 |
Solubility: LogP | 3.371 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.619 |
Synth | 5.186 |
Natural Product Likeliness | 2.724 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.534 |
MDCK | 0.0000195 |
BBB | 0.819 |
PPB | 0.872513 |
VDSS | 0.982 |
FU | 0.194406 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.294 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.623 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.424 |
CL | 15.582 |
T12 | 0.099 |
hERG | 0.015 |
Ames | 0.063 |
ROA | 0.329 |
SkinSen | 0.505 |
Carcinogencity | 0.124 |
EI | 0.15 |
Respiratory | 0.882 |
NR-Aromatase | 0.476 |
Antiviral | Yes |
Prediction | 0.854479 |