Chemoinformaics analysis of PANAXYNE
Molecular Weight | 220.312 | nRot | 8 |
Heavy Atom Molecular Weight | 200.152 | nRig | 3 |
Exact Molecular Weight | 220.146 | nRing | 0 |
Solubility: LogS | -2.795 | nHRing | 0 |
Solubility: LogP | 3.066 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 38.3199 |
nHD | 2 | BPOL | 20.0641 |
QED | 0.372 |
Synth | 3.981 |
Natural Product Likeliness | 2.346 |
NR-PPAR-gamma | 0.256 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.822 |
CACO-2 | -4.175 |
MDCK | 0.0000382 |
BBB | 0.26 |
PPB | 0.941954 |
VDSS | 1.212 |
FU | 0.0179471 |
CYP1A2-inh | 0.222 |
CYP1A2-sub | 0.409 |
CYP2c19-inh | 0.92 |
CYP2c19-sub | 0.637 |
CYP2c9-inh | 0.847 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.68 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.091 |
CL | 11.056 |
T12 | 0.312 |
hERG | 0.006 |
Ames | 0.447 |
ROA | 0.145 |
SkinSen | 0.925 |
Carcinogencity | 0.864 |
EI | 0.964 |
Respiratory | 0.955 |
NR-Aromatase | 0.421 |
Antiviral | Yes |
Prediction | 0.663867 |