Chemoinformaics analysis of Centipedic acid
Molecular Weight | 316.441 | nRot | 10 |
Heavy Atom Molecular Weight | 288.217 | nRig | 10 |
Exact Molecular Weight | 316.204 | nRing | 1 |
Solubility: LogS | -1.652 | nHRing | 1 |
Solubility: LogP | 2.092 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 54.4762 |
nHD | 1 | BPOL | 30.6938 |
QED | 0.567 |
Synth | 4.341 |
Natural Product Likeliness | 1.343 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.02 |
HIA | 0.06 |
CACO-2 | -4.54 |
MDCK | 0.000205579 |
BBB | 0.965 |
PPB | 0.476548 |
VDSS | 1.374 |
FU | 0.620459 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.409 |
CYP2d6-sub | 0.715 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.402 |
CL | 6.799 |
T12 | 0.523 |
hERG | 0.006 |
Ames | 0.058 |
ROA | 0.658 |
SkinSen | 0.055 |
Carcinogencity | 0.955 |
EI | 0.014 |
Respiratory | 0.904 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.543877 |