Chemoinformaics analysis of Capsanthin 5,6-epoxide
Molecular Weight | 600.884 | nRot | 11 |
Heavy Atom Molecular Weight | 544.436 | nRig | 23 |
Exact Molecular Weight | 600.418 | nRing | 3 |
Solubility: LogS | -6.369 | nHRing | 1 |
Solubility: LogP | 7.848 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 107.348 |
nHD | 2 | BPOL | 58.7836 |
QED | 0.141 |
Synth | 5.403 |
Natural Product Likeliness | 1.886 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.906 |
HIA | 0.58 |
CACO-2 | -5.247 |
MDCK | 0.000021 |
BBB | 0.067 |
PPB | 0.971685 |
VDSS | 3.207 |
FU | 0.0330693 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.531 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.311 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.646 |
CYP3a4-sub | 0.945 |
CL | 1.781 |
T12 | 0.246 |
hERG | 0.586 |
Ames | 0.345 |
ROA | 0.177 |
SkinSen | 0.982 |
Carcinogencity | 0.532 |
EI | 0.029 |
Respiratory | 0.688 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.636773 |