Chemoinformaics analysis of PANAXIC-ACID
Molecular Weight | 317.838 | nRot | 5 |
Heavy Atom Molecular Weight | 297.678 | nRig | 13 |
Exact Molecular Weight | 317.085 | nRing | 2 |
Solubility: LogS | -3.467 | nHRing | 1 |
Solubility: LogP | 2.797 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 45.3019 |
nHD | 0 | BPOL | 28.7221 |
QED | 0.767 |
Synth | 2.121 |
Natural Product Likeliness | -1.179 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.114 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.379 |
MDCK | 0.000078 |
BBB | 0.976 |
PPB | 0.512766 |
VDSS | 1.99 |
FU | 0.241231 |
CYP1A2-inh | 0.793 |
CYP1A2-sub | 0.628 |
CYP2c19-inh | 0.684 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.412 |
CYP2d6-inh | 0.733 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.452 |
CL | 11.236 |
T12 | 0.209 |
hERG | 0.024 |
Ames | 0.027 |
ROA | 0.091 |
SkinSen | 0.344 |
Carcinogencity | 0.75 |
EI | 0.108 |
Respiratory | 0.14 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.686575 |