Chemoinformaics analysis of Isolinderalactone
Molecular Weight | 244.29 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 244.11 | nRing | 3 |
Solubility: LogS | -3.345 | nHRing | 2 |
Solubility: LogP | 2.493 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 38.1247 |
nHD | 0 | BPOL | 20.3913 |
QED | 0.433 |
Synth | 4.685 |
Natural Product Likeliness | 3.129 |
NR-PPAR-gamma | 0.901 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.672 |
MDCK | 0.0000382 |
BBB | 0.042 |
PPB | 0.916722 |
VDSS | 1.197 |
FU | 0.0674314 |
CYP1A2-inh | 0.269 |
CYP1A2-sub | 0.773 |
CYP2c19-inh | 0.79 |
CYP2c19-sub | 0.677 |
CYP2c9-inh | 0.593 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.337 |
CYP2d6-sub | 0.564 |
CYP3a4-inh | 0.888 |
CYP3a4-sub | 0.313 |
CL | 7.144 |
T12 | 0.157 |
hERG | 0.004 |
Ames | 0.029 |
ROA | 0.946 |
SkinSen | 0.218 |
Carcinogencity | 0.634 |
EI | 0.106 |
Respiratory | 0.971 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.641379 |