Chemoinformaics analysis of Neodiospyrin
Molecular Weight | 374.348 | nRot | 1 |
Heavy Atom Molecular Weight | 360.236 | nRig | 27 |
Exact Molecular Weight | 374.079 | nRing | 4 |
Solubility: LogS | -5.036 | nHRing | 0 |
Solubility: LogP | 4.397 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 50.8871 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.445 |
Synth | 3.817 |
Natural Product Likeliness | 1.093 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.359 |
CACO-2 | -6.039 |
MDCK | 0.00000406 |
BBB | 0.002 |
PPB | 0.925658 |
VDSS | 0.68 |
FU | 0.0975846 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.615 |
CYP2c9-sub | 0.352 |
CYP2d6-inh | 0.164 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.04 |
CL | 7.953 |
T12 | 0.431 |
hERG | 0.02 |
Ames | 0.6 |
ROA | 0.19 |
SkinSen | 0.968 |
Carcinogencity | 0.481 |
EI | 0.952 |
Respiratory | 0.181 |
NR-Aromatase | 0.888 |
Antiviral | Yes |
Prediction | 0.695509 |