Chemoinformaics analysis of DAPHNETIN
Molecular Weight | 178.143 | nRot | 0 |
Heavy Atom Molecular Weight | 172.095 | nRig | 12 |
Exact Molecular Weight | 178.027 | nRing | 2 |
Solubility: LogS | -2.095 | nHRing | 1 |
Solubility: LogP | 0.778 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 22.2388 |
nHD | 2 | BPOL | 8.62324 |
QED | 0.469 |
Synth | 2.357 |
Natural Product Likeliness | 1.512 |
NR-PPAR-gamma | 0.835 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.172 |
HIA | 0.01 |
CACO-2 | -4.832 |
MDCK | 0.0000134 |
BBB | 0.031 |
PPB | 0.931292 |
VDSS | 0.551 |
FU | 0.144269 |
CYP1A2-inh | 0.872 |
CYP1A2-sub | 0.634 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.655 |
CYP2d6-inh | 0.623 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.126 |
CL | 16.08 |
T12 | 0.89 |
hERG | 0.011 |
Ames | 0.365 |
ROA | 0.434 |
SkinSen | 0.755 |
Carcinogencity | 0.855 |
EI | 0.92 |
Respiratory | 0.342 |
NR-Aromatase | 0.229 |
Antiviral | No |
Prediction | 0.76216 |