Chemoinformaics analysis of Ixocarpanolide
Molecular Weight | 472.622 | nRot | 2 |
Heavy Atom Molecular Weight | 432.302 | nRig | 30 |
Exact Molecular Weight | 472.283 | nRing | 6 |
Solubility: LogS | -4.366 | nHRing | 2 |
Solubility: LogP | 3.234 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | 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 | 78.2437 |
nHD | 2 | BPOL | 45.3363 |
QED | 0.363 |
Synth | 5.729 |
Natural Product Likeliness | 3.214 |
NR-PPAR-gamma | 0.266 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.926 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -4.827 |
MDCK | 0.0000333 |
BBB | 0.99 |
PPB | 0.743705 |
VDSS | 1.622 |
FU | 0.221803 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.561 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.462 |
CYP3a4-sub | 0.59 |
CL | 16.43 |
T12 | 0.051 |
hERG | 0.019 |
Ames | 0.011 |
ROA | 0.944 |
SkinSen | 0.015 |
Carcinogencity | 0.153 |
EI | 0.007 |
Respiratory | 0.895 |
NR-Aromatase | 0.872 |
Antiviral | Yes |
Prediction | 0.832368 |