Chemoinformaics analysis of Daturalactone 4
Molecular Weight | 470.606 | nRot | 2 |
Heavy Atom Molecular Weight | 432.302 | nRig | 32 |
Exact Molecular Weight | 470.267 | nRing | 7 |
Solubility: LogS | -4.794 | nHRing | 3 |
Solubility: LogP | 4.424 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 76.9101 |
nHD | 1 | BPOL | 45.0659 |
QED | 0.377 |
Synth | 5.782 |
Natural Product Likeliness | 2.922 |
NR-PPAR-gamma | 0.184 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.011 |
MDCK | 0.0000332 |
BBB | 0.954 |
PPB | 0.786802 |
VDSS | 1.357 |
FU | 0.153897 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.201 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.895 |
CL | 10.838 |
T12 | 0.511 |
hERG | 0.139 |
Ames | 0.839 |
ROA | 0.759 |
SkinSen | 0.527 |
Carcinogencity | 0.897 |
EI | 0.122 |
Respiratory | 0.949 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.718126 |