Chemoinformaics analysis of beta-carotene
Molecular Weight | 536.888 | nRot | 10 |
Heavy Atom Molecular Weight | 480.44 | nRig | 21 |
Exact Molecular Weight | 536.438 | nRing | 2 |
Solubility: LogS | -7.975 | nHRing | 0 |
Solubility: LogP | 11.1 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 96 | 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 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 104.14 |
nHD | 0 | BPOL | 56.1796 |
QED | 0.192 |
Synth | 4.361 |
Natural Product Likeliness | 1.829 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.353 |
HIA | 0.038 |
CACO-2 | -5.634 |
MDCK | 0.00000766 |
BBB | 0 |
PPB | 1.02141 |
VDSS | 7.562 |
FU | 0.0203486 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.626 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.986 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.695 |
CYP2d6-sub | 0.979 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.914 |
CL | 0.671 |
T12 | 0.036 |
hERG | 0.783 |
Ames | 0.124 |
ROA | 0.19 |
SkinSen | 0.986 |
Carcinogencity | 0.045 |
EI | 0.101 |
Respiratory | 0.231 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.577946 |