Chemoinformaics analysis of RETICULAXANTHIN
Molecular Weight | 472.713 | nRot | 10 |
Heavy Atom Molecular Weight | 428.361 | nRig | 16 |
Exact Molecular Weight | 472.334 | nRing | 1 |
Solubility: LogS | -6.678 | nHRing | 0 |
Solubility: LogP | 7.6 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 86.0529 |
nHD | 1 | BPOL | 45.0091 |
QED | 0.255 |
Synth | 4.215 |
Natural Product Likeliness | 1.792 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.828 |
HIA | 0.035 |
CACO-2 | -5.43 |
MDCK | 0.0000234 |
BBB | 0.005 |
PPB | 0.981025 |
VDSS | 4.212 |
FU | 0.0353448 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.669 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.372 |
CYP2d6-inh | 0.347 |
CYP2d6-sub | 0.969 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.916 |
CL | 0.382 |
T12 | 0.607 |
hERG | 0.506 |
Ames | 0.373 |
ROA | 0.162 |
SkinSen | 0.99 |
Carcinogencity | 0.052 |
EI | 0.091 |
Respiratory | 0.624 |
NR-Aromatase | 0.166 |
Antiviral | No |
Prediction | 0.572565 |