Chemoinformaics analysis of Ginsenoyne A linoleate
Molecular Weight | 530.611 | nRot | 5 |
Heavy Atom Molecular Weight | 488.275 | nRig | 17 |
Exact Molecular Weight | 530.273 | nRing | 6 |
Solubility: LogS | -3.324 | nHRing | 2 |
Solubility: LogP | 2.296 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 80.2473 |
nHD | 8 | BPOL | 47.3427 |
QED | 0.599 |
Synth | 4.652 |
Natural Product Likeliness | 3.092 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.59 |
MDCK | 0.000018 |
BBB | 0.878 |
PPB | 0.616454 |
VDSS | 0.863 |
FU | 0.540327 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.241 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.387 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.751 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.652 |
CL | 10.714 |
T12 | 0.61 |
hERG | 0.023 |
Ames | 0.057 |
ROA | 0.153 |
SkinSen | 0.046 |
Carcinogencity | 0.982 |
EI | 0.052 |
Respiratory | 0.908 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.764523 |