Chemoinformaics analysis of BETA-CROCETIN
Molecular Weight | 342.435 | nRot | 8 |
Heavy Atom Molecular Weight | 316.227 | nRig | 9 |
Exact Molecular Weight | 342.183 | nRing | 0 |
Solubility: LogS | -4.061 | nHRing | 0 |
Solubility: LogP | 5.464 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.6146 |
nHD | 1 | BPOL | 29.5554 |
QED | 0.394 |
Synth | 3.405 |
Natural Product Likeliness | 1.62 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.714 |
Pgp-sub | 0.01 |
HIA | 0.065 |
CACO-2 | -4.828 |
MDCK | 0.0000211 |
BBB | 0.089 |
PPB | 0.891627 |
VDSS | 1.401 |
FU | 0.0672897 |
CYP1A2-inh | 0.169 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.587 |
CYP2c9-inh | 0.264 |
CYP2c9-sub | 0.746 |
CYP2d6-inh | 0.177 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.196 |
CL | 0.618 |
T12 | 0.866 |
hERG | 0.46 |
Ames | 0.947 |
ROA | 0.662 |
SkinSen | 0.982 |
Carcinogencity | 0.119 |
EI | 0.071 |
Respiratory | 0.629 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.627859 |