Chemoinformaics analysis of NEOANNONIN
Molecular Weight | 578.875 | nRot | 23 |
Heavy Atom Molecular Weight | 516.379 | nRig | 15 |
Exact Molecular Weight | 578.455 | nRing | 3 |
Solubility: LogS | -4.675 | nHRing | 3 |
Solubility: LogP | 9.276 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 104.603 |
nHD | 2 | BPOL | 68.2748 |
QED | 0.113 |
Synth | 4.452 |
Natural Product Likeliness | 1.006 |
NR-PPAR-gamma | 0.912 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.005 |
HIA | 0.022 |
CACO-2 | -5.166 |
MDCK | 0.0000125 |
BBB | 0.009 |
PPB | 0.967051 |
VDSS | 1.716 |
FU | 0.018532 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.239 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.025 |
CL | 5.981 |
T12 | 0.033 |
hERG | 0.035 |
Ames | 0.087 |
ROA | 0.208 |
SkinSen | 0.966 |
Carcinogencity | 0.023 |
EI | 0.012 |
Respiratory | 0.604 |
NR-Aromatase | 0.863 |
Antiviral | No |
Prediction | 0.690437 |