Chemoinformaics analysis of HOOKERIANAMIDE C
Molecular Weight | 486.741 | nRot | 5 |
Heavy Atom Molecular Weight | 436.341 | nRig | 23 |
Exact Molecular Weight | 486.382 | nRing | 4 |
Solubility: LogS | -4.872 | nHRing | 0 |
Solubility: LogP | 6.408 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 88.0456 |
nHD | 1 | BPOL | 55.9123 |
QED | 0.407 |
Synth | 4.799 |
Natural Product Likeliness | 1.979 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.955 |
HIA | 0.011 |
CACO-2 | -4.862 |
MDCK | 0.0000159 |
BBB | 0.176 |
PPB | 0.593257 |
VDSS | 1.262 |
FU | 0.273788 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.153 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.294 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0.498 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.84 |
CYP3a4-sub | 0.797 |
CL | 8.877 |
T12 | 0.182 |
hERG | 0.902 |
Ames | 0.104 |
ROA | 0.94 |
SkinSen | 0.97 |
Carcinogencity | 0.434 |
EI | 0.107 |
Respiratory | 0.949 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.604569 |