Chemoinformaics analysis of Isoalantolactone
Molecular Weight | 232.323 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 18 |
Exact Molecular Weight | 232.146 | nRing | 3 |
Solubility: LogS | -3.97 | nHRing | 1 |
Solubility: LogP | 3.112 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.9899 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.364 |
Synth | 4.244 |
Natural Product Likeliness | 3.206 |
NR-PPAR-gamma | 0.843 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.626 |
MDCK | 0.0000222 |
BBB | 0.609 |
PPB | 0.813374 |
VDSS | 1.092 |
FU | 0.135859 |
CYP1A2-inh | 0.129 |
CYP1A2-sub | 0.462 |
CYP2c19-inh | 0.199 |
CYP2c19-sub | 0.624 |
CYP2c9-inh | 0.289 |
CYP2c9-sub | 0.308 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.662 |
CYP3a4-inh | 0.328 |
CYP3a4-sub | 0.349 |
CL | 11.621 |
T12 | 0.082 |
hERG | 0.01 |
Ames | 0.107 |
ROA | 0.556 |
SkinSen | 0.272 |
Carcinogencity | 0.508 |
EI | 0.386 |
Respiratory | 0.925 |
NR-Aromatase | 0.414 |
Antiviral | Yes |
Prediction | 0.846386 |