Chemoinformaics analysis of Sendanin
Molecular Weight | 616.66 | nRot | 4 |
Heavy Atom Molecular Weight | 576.34 | nRig | 35 |
Exact Molecular Weight | 616.252 | nRing | 7 |
Solubility: LogS | -3.955 | nHRing | 3 |
Solubility: LogP | 1.602 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 12 | APOL | 89.7357 |
nHD | 2 | BPOL | 54.0163 |
QED | 0.287 |
Synth | 7.088 |
Natural Product Likeliness | 3.237 |
NR-PPAR-gamma | 0.915 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.996 |
HIA | 0.542 |
CACO-2 | -5.318 |
MDCK | 0.000097 |
BBB | 0.714 |
PPB | 0.328371 |
VDSS | 1.427 |
FU | 0.508191 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.098 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.439 |
CL | 2.801 |
T12 | 0.039 |
hERG | 0.043 |
Ames | 0.046 |
ROA | 0.984 |
SkinSen | 0.035 |
Carcinogencity | 0.055 |
EI | 0.07 |
Respiratory | 0.984 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.855903 |