Chemoinformaics analysis of Vulgaxanthin-I
Molecular Weight | 339.304 | nRot | 8 |
Heavy Atom Molecular Weight | 322.168 | nRig | 10 |
Exact Molecular Weight | 339.107 | nRing | 1 |
Solubility: LogS | -1.456 | nHRing | 1 |
Solubility: LogP | -1.387 | No. of Aliphatic Rings | 1 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 43.6295 |
nHD | 5 | BPOL | 21.6665 |
QED | 0.283 |
Synth | 3.692 |
Natural Product Likeliness | 0.49 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.637 |
HIA | 0.229 |
CACO-2 | -6.152 |
MDCK | 0.00201757 |
BBB | 0.324 |
PPB | 0.332533 |
VDSS | 0.384 |
FU | 0.692256 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.029 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.002 |
CL | 1.805 |
T12 | 0.698 |
hERG | 0.017 |
Ames | 0.004 |
ROA | 0.001 |
SkinSen | 0.065 |
Carcinogencity | 0.006 |
EI | 0.022 |
Respiratory | 0.819 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.810778 |