Chemoinformaics analysis of ?-zeacarotene
Molecular Weight | 538.904 | nRot | 14 |
Heavy Atom Molecular Weight | 480.44 | nRig | 16 |
Exact Molecular Weight | 538.454 | nRing | 1 |
Solubility: LogS | -7.836 | nHRing | 0 |
Solubility: LogP | 11.032 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 105.474 |
nHD | 0 | BPOL | 58.186 |
QED | 0.152 |
Synth | 4.327 |
Natural Product Likeliness | 2.234 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.441 |
HIA | 0.021 |
CACO-2 | -5.602 |
MDCK | 0.00000655 |
BBB | 0.001 |
PPB | 1.03086 |
VDSS | 7.912 |
FU | 0.0224584 |
CYP1A2-inh | 0.167 |
CYP1A2-sub | 0.511 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.986 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.69 |
CYP2d6-inh | 0.785 |
CYP2d6-sub | 0.979 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.918 |
CL | 0.257 |
T12 | 0.064 |
hERG | 0.91 |
Ames | 0.115 |
ROA | 0.172 |
SkinSen | 0.994 |
Carcinogencity | 0.048 |
EI | 0.097 |
Respiratory | 0.408 |
NR-Aromatase | 0.912 |
Antiviral | No |
Prediction | 0.588404 |