Chemoinformaics analysis of Sapintoxin d
Molecular Weight | 539.625 | nRot | 5 |
Heavy Atom Molecular Weight | 502.329 | nRig | 27 |
Exact Molecular Weight | 539.252 | nRing | 5 |
Solubility: LogS | -4.287 | nHRing | 0 |
Solubility: LogP | 3.462 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 82.2873 |
nHD | 4 | BPOL | 43.7647 |
QED | 0.328 |
Synth | 4.975 |
Natural Product Likeliness | 2.407 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.724 |
Pgp-sub | 0.356 |
HIA | 0.67 |
CACO-2 | -5.349 |
MDCK | 0.0000254 |
BBB | 0.313 |
PPB | 0.642035 |
VDSS | 1.415 |
FU | 0.420177 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.268 |
CYP2c19-sub | 0.204 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.771 |
CYP3a4-sub | 0.249 |
CL | 2.805 |
T12 | 0.266 |
hERG | 0.696 |
Ames | 0.036 |
ROA | 0.933 |
SkinSen | 0.469 |
Carcinogencity | 0.108 |
EI | 0.011 |
Respiratory | 0.976 |
NR-Aromatase | 0.775 |
Antiviral | Yes |
Prediction | 0.831254 |