Chemoinformaics analysis of incaspitolide A
Molecular Weight | 438.517 | nRot | 4 |
Heavy Atom Molecular Weight | 404.245 | nRig | 19 |
Exact Molecular Weight | 438.225 | nRing | 2 |
Solubility: LogS | -2.313 | nHRing | 1 |
Solubility: LogP | 2.73 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 67.497 |
nHD | 1 | BPOL | 42.789 |
QED | 0.404 |
Synth | 5.031 |
Natural Product Likeliness | 2.523 |
NR-PPAR-gamma | 0.803 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.53 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.851 |
MDCK | 0.0000519 |
BBB | 0.312 |
PPB | 0.672108 |
VDSS | 0.96 |
FU | 0.48748 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.484 |
CYP3a4-sub | 0.33 |
CL | 10.237 |
T12 | 0.503 |
hERG | 0.013 |
Ames | 0.012 |
ROA | 0.58 |
SkinSen | 0.226 |
Carcinogencity | 0.131 |
EI | 0.039 |
Respiratory | 0.9 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.77917 |