Chemoinformaics analysis of BETA-CRYPTOXANTHIN-PALMITATE
Molecular Weight | 791.302 | nRot | 25 |
Heavy Atom Molecular Weight | 704.614 | nRig | 22 |
Exact Molecular Weight | 790.663 | nRing | 2 |
Solubility: LogS | -8.789 | nHRing | 0 |
Solubility: LogP | 15.137 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 56 | 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 | 152.468 |
nHD | 0 | BPOL | 88.8798 |
QED | 0.052 |
Synth | 4.488 |
Natural Product Likeliness | 1.185 |
NR-PPAR-gamma | 0.655 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.975 |
Pgp-sub | 0.398 |
HIA | 0.063 |
CACO-2 | -5.737 |
MDCK | 0.0000031 |
BBB | 0.001 |
PPB | 1.0803 |
VDSS | 9.438 |
FU | 0.00419239 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.279 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.979 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.719 |
CYP2d6-sub | 0.976 |
CYP3a4-inh | 0.215 |
CYP3a4-sub | 0.914 |
CL | 0.876 |
T12 | 0.007 |
hERG | 0.859 |
Ames | 0.124 |
ROA | 0.125 |
SkinSen | 0.993 |
Carcinogencity | 0.022 |
EI | 0.02 |
Respiratory | 0.223 |
NR-Aromatase | 0.981 |
Antiviral | Yes |
Prediction | 0.742221 |