Chemoinformaics analysis of NEO-BETA-CRYPTOXANTHIN
Molecular Weight | 552.887 | nRot | 10 |
Heavy Atom Molecular Weight | 496.439 | nRig | 21 |
Exact Molecular Weight | 552.433 | nRing | 2 |
Solubility: LogS | -7.58 | nHRing | 0 |
Solubility: LogP | 10.181 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 104.942 |
nHD | 1 | BPOL | 56.1796 |
QED | 0.267 |
Synth | 4.343 |
Natural Product Likeliness | 1.588 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.785 |
HIA | 0.045 |
CACO-2 | -5.955 |
MDCK | 0.0000153 |
BBB | 0.002 |
PPB | 1.00205 |
VDSS | 6.007 |
FU | 0.0231201 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.702 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.985 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.503 |
CYP2d6-inh | 0.821 |
CYP2d6-sub | 0.982 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.924 |
CL | 0.578 |
T12 | 0.129 |
hERG | 0.847 |
Ames | 0.146 |
ROA | 0.133 |
SkinSen | 0.986 |
Carcinogencity | 0.039 |
EI | 0.043 |
Respiratory | 0.487 |
NR-Aromatase | 0.957 |
Antiviral | No |
Prediction | 0.545554 |