Chemoinformaics analysis of Swatinine
Molecular Weight | 483.602 | nRot | 6 |
Heavy Atom Molecular Weight | 442.274 | nRig | 24 |
Exact Molecular Weight | 483.283 | nRing | 6 |
Solubility: LogS | -3.338 | nHRing | 1 |
Solubility: LogP | 0.865 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 76.6045 |
nHD | 4 | BPOL | 49.7855 |
QED | 0.392 |
Synth | 7.303 |
Natural Product Likeliness | 3.159 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 1 |
HIA | 0.915 |
CACO-2 | -5.97 |
MDCK | 0.0000625 |
BBB | 0.118 |
PPB | 0.200257 |
VDSS | 0.426 |
FU | 0.607548 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.42 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.147 |
CL | 3.205 |
T12 | 0.146 |
hERG | 0.069 |
Ames | 0.095 |
ROA | 0.118 |
SkinSen | 0.938 |
Carcinogencity | 0.666 |
EI | 0.012 |
Respiratory | 0.99 |
NR-Aromatase | 0.923 |
Antiviral | Yes |
Prediction | 0.741962 |