Chemoinformaics analysis of 21-?- Acetoxymelianone
Molecular Weight | 512.731 | nRot | 3 |
Heavy Atom Molecular Weight | 464.347 | nRig | 30 |
Exact Molecular Weight | 512.35 | nRing | 6 |
Solubility: LogS | -5.273 | nHRing | 2 |
Solubility: LogP | 5.537 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 89.4561 |
nHD | 0 | BPOL | 55.0979 |
QED | 0.241 |
Synth | 5.089 |
Natural Product Likeliness | 3.504 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.986 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.932 |
MDCK | 0.0000134 |
BBB | 0.939 |
PPB | 0.956773 |
VDSS | 1.914 |
FU | 0.0386829 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.37 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.616 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.586 |
CL | 6.773 |
T12 | 0.033 |
hERG | 0.004 |
Ames | 0.045 |
ROA | 0.371 |
SkinSen | 0.011 |
Carcinogencity | 0.44 |
EI | 0.02 |
Respiratory | 0.976 |
NR-Aromatase | 0.819 |
Antiviral | Yes |
Prediction | 0.60731 |