Chemoinformaics analysis of Shellolic acid
Molecular Weight | 296.319 | nRot | 3 |
Heavy Atom Molecular Weight | 276.159 | nRig | 16 |
Exact Molecular Weight | 296.126 | nRing | 3 |
Solubility: LogS | -1.624 | nHRing | 0 |
Solubility: LogP | 0.528 | No. of Aliphatic Rings | 3 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 43.1979 |
nHD | 4 | BPOL | 21.8001 |
QED | 0.709 |
Synth | 5.716 |
Natural Product Likeliness | 2.036 |
NR-PPAR-gamma | 0.05 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.01 |
HIA | 0.143 |
CACO-2 | -6.057 |
MDCK | 0.0007489 |
BBB | 0.357 |
PPB | 0.401251 |
VDSS | 0.327 |
FU | 0.336799 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.496 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.009 |
CL | 8.412 |
T12 | 0.912 |
hERG | 0.002 |
Ames | 0.007 |
ROA | 0.188 |
SkinSen | 0.039 |
Carcinogencity | 0.042 |
EI | 0.089 |
Respiratory | 0.615 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.88395 |