Chemoinformaics analysis of Hydnowightin
Molecular Weight | 642.613 | nRot | 8 |
Heavy Atom Molecular Weight | 612.373 | nRig | 36 |
Exact Molecular Weight | 642.174 | nRing | 6 |
Solubility: LogS | -4.066 | nHRing | 2 |
Solubility: LogP | 5.003 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 12 | No. of Arom Bond | 29 |
nHA | 12 | APOL | 88.0778 |
nHD | 6 | BPOL | 39.6442 |
QED | 0.128 |
Synth | 4.078 |
Natural Product Likeliness | 1.502 |
NR-PPAR-gamma | 0.904 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0.06 |
HIA | 0.759 |
CACO-2 | -6.021 |
MDCK | 0.0000109 |
BBB | 0.001 |
PPB | 0.942489 |
VDSS | 0.505 |
FU | 0.118991 |
CYP1A2-inh | 0.295 |
CYP1A2-sub | 0.764 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.776 |
CYP2c9-sub | 0.527 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.814 |
CYP3a4-inh | 0.417 |
CYP3a4-sub | 0.403 |
CL | 4.053 |
T12 | 0.829 |
hERG | 0.187 |
Ames | 0.604 |
ROA | 0.124 |
SkinSen | 0.944 |
Carcinogencity | 0.226 |
EI | 0.67 |
Respiratory | 0.076 |
NR-Aromatase | 0.779 |
Antiviral | Yes |
Prediction | 0.942305 |