Chemoinformaics analysis of 8-O-Acetylharpagide
Molecular Weight | 406.384 | nRot | 4 |
Heavy Atom Molecular Weight | 380.176 | nRig | 17 |
Exact Molecular Weight | 406.148 | nRing | 3 |
Solubility: LogS | -1.775 | nHRing | 2 |
Solubility: LogP | -1.244 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 54.5486 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.264 |
Synth | 4.97 |
Natural Product Likeliness | 3.144 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.946 |
HIA | 0.748 |
CACO-2 | -6.227 |
MDCK | 0.000129137 |
BBB | 0.175 |
PPB | 0.198209 |
VDSS | 0.361 |
FU | 0.624941 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.36 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.031 |
CL | 1.275 |
T12 | 0.721 |
hERG | 0.043 |
Ames | 0.069 |
ROA | 0.065 |
SkinSen | 0.156 |
Carcinogencity | 0.957 |
EI | 0.039 |
Respiratory | 0.982 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.697674 |