Chemoinformaics analysis of HOOKEROSIDE A
Molecular Weight | 1353.51 | nRot | 15 |
Heavy Atom Molecular Weight | 1248.67 | nRig | 63 |
Exact Molecular Weight | 1352.66 | nRing | 11 |
Solubility: LogS | -1.229 | nHRing | 6 |
Solubility: LogP | -1.125 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 198 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 94 | No. of Aromatic Carbocycles | 0 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 104 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 64 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 30 | No. of Arom Bond | 0 |
nHA | 30 | APOL | 200.286 |
nHD | 17 | BPOL | 126.034 |
QED | 0.042 |
Synth | 7.638 |
Natural Product Likeliness | 2.014 |
NR-PPAR-gamma | 0.83 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.976 |
Pgp-sub | 0.022 |
HIA | 1 |
CACO-2 | -6.155 |
MDCK | 0.000721657 |
BBB | 0.119 |
PPB | 0.492689 |
VDSS | -0.654 |
FU | 0.155106 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | -0.502 |
T12 | 0.006 |
hERG | 0.001 |
Ames | 0.067 |
ROA | 0.219 |
SkinSen | 0 |
Carcinogencity | 0.015 |
EI | 0 |
Respiratory | 0.004 |
NR-Aromatase | 0.662 |
Antiviral | Yes |
Prediction | 0.858449 |