Chemoinformaics analysis of Grandidentatin
Molecular Weight | 424.446 | nRot | 6 |
Heavy Atom Molecular Weight | 396.222 | nRig | 20 |
Exact Molecular Weight | 424.173 | nRing | 3 |
Solubility: LogS | -2.078 | nHRing | 1 |
Solubility: LogP | 1.397 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 60.9582 |
nHD | 5 | BPOL | 34.1658 |
QED | 0.316 |
Synth | 4.045 |
Natural Product Likeliness | 1.964 |
NR-PPAR-gamma | 0.09 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.936 |
HIA | 0.943 |
CACO-2 | -5.925 |
MDCK | 0.0000297 |
BBB | 0.247 |
PPB | 0.836578 |
VDSS | 0.681 |
FU | 0.128763 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.121 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.44 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.095 |
CL | 5.727 |
T12 | 0.903 |
hERG | 0.232 |
Ames | 0.169 |
ROA | 0.474 |
SkinSen | 0.938 |
Carcinogencity | 0.156 |
EI | 0.034 |
Respiratory | 0.077 |
NR-Aromatase | 0.69 |
Antiviral | Yes |
Prediction | 0.638817 |