Chemoinformaics analysis of 6-Benzoylheteratisine
Molecular Weight | 495.616 | nRot | 4 |
Heavy Atom Molecular Weight | 458.32 | nRig | 33 |
Exact Molecular Weight | 495.262 | nRing | 8 |
Solubility: LogS | -4.441 | nHRing | 3 |
Solubility: LogP | 3.177 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 9 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 29 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 79.0133 |
nHD | 1 | BPOL | 45.7727 |
QED | 0.643 |
Synth | 6.913 |
Natural Product Likeliness | 2.877 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -5 |
MDCK | 0.000066 |
BBB | 0.742 |
PPB | 0.52788 |
VDSS | 1.949 |
FU | 0.382038 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.704 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.227 |
CYP2d6-sub | 0.522 |
CYP3a4-inh | 0.456 |
CYP3a4-sub | 0.408 |
CL | 12.85 |
T12 | 0.024 |
hERG | 0.685 |
Ames | 0.016 |
ROA | 0.496 |
SkinSen | 0.057 |
Carcinogencity | 0.021 |
EI | 0.006 |
Respiratory | 0.896 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.881057 |