Chemoinformaics analysis of Pisiferic acid
Molecular Weight | 316.441 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 316.204 | nRing | 3 |
Solubility: LogS | -3.901 | nHRing | 0 |
Solubility: LogP | 4.558 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 54.4762 |
nHD | 2 | BPOL | 28.9578 |
QED | 0.837 |
Synth | 3.641 |
Natural Product Likeliness | 2.253 |
NR-PPAR-gamma | 0.486 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.821 |
MDCK | 0.0000197 |
BBB | 0.53 |
PPB | 0.97821 |
VDSS | 0.303 |
FU | 0.0325592 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.88 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0.378 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.312 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.194 |
CL | 0.849 |
T12 | 0.175 |
hERG | 0.009 |
Ames | 0.035 |
ROA | 0.29 |
SkinSen | 0.615 |
Carcinogencity | 0.065 |
EI | 0.908 |
Respiratory | 0.882 |
NR-Aromatase | 0.659 |
Antiviral | No |
Prediction | 0.794527 |