Chemoinformaics analysis of Arunachalin
Molecular Weight | 484.677 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 31 |
Exact Molecular Weight | 484.319 | nRing | 7 |
Solubility: LogS | -4.294 | nHRing | 3 |
Solubility: LogP | 4.805 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 83.4489 |
nHD | 1 | BPOL | 50.2171 |
QED | 0.431 |
Synth | 5.998 |
Natural Product Likeliness | 3.526 |
NR-PPAR-gamma | 0.158 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -5.095 |
MDCK | 0.0000138 |
BBB | 0.48 |
PPB | 0.851596 |
VDSS | 2.027 |
FU | 0.124469 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.724 |
CYP3a4-sub | 0.853 |
CL | 11.627 |
T12 | 0.233 |
hERG | 0.076 |
Ames | 0.039 |
ROA | 0.796 |
SkinSen | 0.758 |
Carcinogencity | 0.815 |
EI | 0.021 |
Respiratory | 0.985 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.755858 |