Chemoinformaics analysis of HOKBUSINE-A
Molecular Weight | 603.709 | nRot | 8 |
Heavy Atom Molecular Weight | 558.349 | nRig | 31 |
Exact Molecular Weight | 603.304 | nRing | 7 |
Solubility: LogS | -3.415 | nHRing | 1 |
Solubility: LogP | 1.187 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 92.5657 |
nHD | 3 | BPOL | 58.1383 |
QED | 0.355 |
Synth | 7.265 |
Natural Product Likeliness | 3.078 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.968 |
HIA | 0.98 |
CACO-2 | -5.326 |
MDCK | 0.000084 |
BBB | 0.093 |
PPB | 0.177599 |
VDSS | 1.621 |
FU | 0.588556 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.867 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.417 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.57 |
CL | 6.797 |
T12 | 0.01 |
hERG | 0.167 |
Ames | 0.062 |
ROA | 0.74 |
SkinSen | 0.023 |
Carcinogencity | 0.005 |
EI | 0.003 |
Respiratory | 0.971 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.859956 |