Chemoinformaics analysis of DAPHNETOXIN
Molecular Weight | 482.529 | nRot | 3 |
Heavy Atom Molecular Weight | 452.289 | nRig | 32 |
Exact Molecular Weight | 482.194 | nRing | 7 |
Solubility: LogS | -4.324 | nHRing | 3 |
Solubility: LogP | 2.673 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 71.5098 |
nHD | 3 | BPOL | 37.9082 |
QED | 0.436 |
Synth | 6.42 |
Natural Product Likeliness | 3.548 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.238 |
Pgp-sub | 0.003 |
HIA | 0.082 |
CACO-2 | -5.165 |
MDCK | 0.0000509 |
BBB | 0.874 |
PPB | 0.722501 |
VDSS | 2.113 |
FU | 0.158543 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.291 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.593 |
CL | 4.265 |
T12 | 0.042 |
hERG | 0.253 |
Ames | 0.841 |
ROA | 0.958 |
SkinSen | 0.107 |
Carcinogencity | 0.941 |
EI | 0.006 |
Respiratory | 0.979 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.823265 |