Chemoinformaics analysis of Diferuloyl-Spermidine
Molecular Weight | 643.737 | nRot | 17 |
Heavy Atom Molecular Weight | 602.409 | nRig | 24 |
Exact Molecular Weight | 643.289 | nRing | 3 |
Solubility: LogS | -3.822 | nHRing | 0 |
Solubility: LogP | 2.881 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 3 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 97.1745 |
nHD | 5 | BPOL | 48.9175 |
QED | 0.106 |
Synth | 3.676 |
Natural Product Likeliness | 0.317 |
NR-PPAR-gamma | 0.067 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.707 |
Pgp-sub | 0.927 |
HIA | 0.943 |
CACO-2 | -5.936 |
MDCK | 0.00000884 |
BBB | 0.008 |
PPB | 0.951768 |
VDSS | 1.06 |
FU | 0.0189329 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.618 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.538 |
CYP3a4-sub | 0.738 |
CL | 9.368 |
T12 | 0.911 |
hERG | 0.487 |
Ames | 0.111 |
ROA | 0.388 |
SkinSen | 0.97 |
Carcinogencity | 0.124 |
EI | 0.008 |
Respiratory | 0.713 |
NR-Aromatase | 0.813 |
Antiviral | Yes |
Prediction | 0.965401 |