Chemoinformaics analysis of incaspitolide D
Molecular Weight | 454.516 | nRot | 4 |
Heavy Atom Molecular Weight | 420.244 | nRig | 19 |
Exact Molecular Weight | 454.22 | nRing | 2 |
Solubility: LogS | -3.37 | nHRing | 1 |
Solubility: LogP | 2.278 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 68.299 |
nHD | 2 | BPOL | 42.789 |
QED | 0.366 |
Synth | 5.237 |
Natural Product Likeliness | 2.561 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.921 |
Pgp-sub | 0.001 |
HIA | 0.029 |
CACO-2 | -5.026 |
MDCK | 0.0000915 |
BBB | 0.081 |
PPB | 0.739839 |
VDSS | 1.024 |
FU | 0.365974 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.706 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.384 |
CYP3a4-sub | 0.367 |
CL | 5.991 |
T12 | 0.868 |
hERG | 0.071 |
Ames | 0.014 |
ROA | 0.07 |
SkinSen | 0.19 |
Carcinogencity | 0.02 |
EI | 0.012 |
Respiratory | 0.294 |
NR-Aromatase | 0.789 |
Antiviral | Yes |
Prediction | 0.80999 |