Chemoinformaics analysis of Sendanal
Molecular Weight | 544.641 | nRot | 4 |
Heavy Atom Molecular Weight | 504.321 | nRig | 28 |
Exact Molecular Weight | 544.267 | nRing | 5 |
Solubility: LogS | -4.1 | nHRing | 1 |
Solubility: LogP | 1.442 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 83.9897 |
nHD | 3 | BPOL | 47.9403 |
QED | 0.296 |
Synth | 5.614 |
Natural Product Likeliness | 3.017 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.979 |
HIA | 0.906 |
CACO-2 | -5.093 |
MDCK | 0.000121982 |
BBB | 0.974 |
PPB | 0.580199 |
VDSS | 1.344 |
FU | 0.324276 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.185 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.504 |
CYP3a4-sub | 0.338 |
CL | 2.959 |
T12 | 0.059 |
hERG | 0.001 |
Ames | 0.018 |
ROA | 0.821 |
SkinSen | 0.02 |
Carcinogencity | 0.088 |
EI | 0.021 |
Respiratory | 0.974 |
NR-Aromatase | 0.065 |
Antiviral | Yes |
Prediction | 0.77893 |