Chemoinformaics analysis of DOCOSYL-FERULATE
Molecular Weight | 502.78 | nRot | 24 |
Heavy Atom Molecular Weight | 448.348 | nRig | 8 |
Exact Molecular Weight | 502.402 | nRing | 1 |
Solubility: LogS | -7.171 | nHRing | 0 |
Solubility: LogP | 10.971 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 92.6548 |
nHD | 1 | BPOL | 58.5132 |
QED | 0.087 |
Synth | 2.356 |
Natural Product Likeliness | 0.422 |
NR-PPAR-gamma | 0.782 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.143 |
Pgp-sub | 0.272 |
HIA | 0.003 |
CACO-2 | -5.23 |
MDCK | 0.0000105 |
BBB | 0.008 |
PPB | 1.00663 |
VDSS | 6.037 |
FU | 0.00758516 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.216 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.355 |
CYP2d6-sub | 0.299 |
CYP3a4-inh | 0.231 |
CYP3a4-sub | 0.047 |
CL | 5.046 |
T12 | 0.124 |
hERG | 0.94 |
Ames | 0.011 |
ROA | 0.02 |
SkinSen | 0.986 |
Carcinogencity | 0.037 |
EI | 0.905 |
Respiratory | 0.74 |
NR-Aromatase | 0.293 |
Antiviral | Yes |
Prediction | 0.618826 |