Chemoinformaics analysis of PLATANIC-ACID
Molecular Weight | 534.69 | nRot | 2 |
Heavy Atom Molecular Weight | 488.322 | nRig | 28 |
Exact Molecular Weight | 534.319 | nRing | 5 |
Solubility: LogS | -3.667 | nHRing | 0 |
Solubility: LogP | 2.538 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 87.1885 |
nHD | 6 | BPOL | 47.8835 |
QED | 0.295 |
Synth | 5.326 |
Natural Product Likeliness | 3.164 |
NR-PPAR-gamma | 0.954 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.83 |
CACO-2 | -6.003 |
MDCK | 0.000457389 |
BBB | 0.724 |
PPB | 0.834778 |
VDSS | 0.399 |
FU | 0.164087 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.211 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.058 |
CL | 1.906 |
T12 | 0.122 |
hERG | 0.001 |
Ames | 0.018 |
ROA | 0.23 |
SkinSen | 0.005 |
Carcinogencity | 0.072 |
EI | 0.014 |
Respiratory | 0.761 |
NR-Aromatase | 0.687 |
Antiviral | Yes |
Prediction | 0.749267 |