Chemoinformaics analysis of Poncirin
Molecular Weight | 594.566 | nRot | 7 |
Heavy Atom Molecular Weight | 560.294 | nRig | 30 |
Exact Molecular Weight | 594.195 | nRing | 5 |
Solubility: LogS | -3.782 | nHRing | 3 |
Solubility: LogP | 0.005 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 80.659 |
nHD | 7 | BPOL | 45.393 |
QED | 0.208 |
Synth | 4.686 |
Natural Product Likeliness | 2.087 |
NR-PPAR-gamma | 0.911 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.988 |
HIA | 0.942 |
CACO-2 | -6.419 |
MDCK | 0.000115136 |
BBB | 0.355 |
PPB | 0.70559 |
VDSS | 0.416 |
FU | 0.178102 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.512 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.469 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.09 |
CL | 1.498 |
T12 | 0.117 |
hERG | 0.023 |
Ames | 0.391 |
ROA | 0.16 |
SkinSen | 0.023 |
Carcinogencity | 0.871 |
EI | 0.007 |
Respiratory | 0.058 |
NR-Aromatase | 0.659 |
Antiviral | Yes |
Prediction | 0.855173 |