Chemoinformaics analysis of SAMIDIN
Molecular Weight | 386.4 | nRot | 3 |
Heavy Atom Molecular Weight | 364.224 | nRig | 20 |
Exact Molecular Weight | 386.137 | nRing | 3 |
Solubility: LogS | -3.534 | nHRing | 2 |
Solubility: LogP | 3.433 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 55.3534 |
nHD | 0 | BPOL | 31.6186 |
QED | 0.453 |
Synth | 3.684 |
Natural Product Likeliness | 2.304 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.961 |
Pgp-sub | 0.02 |
HIA | 0.034 |
CACO-2 | -4.728 |
MDCK | 0.000037 |
BBB | 0.276 |
PPB | 0.836937 |
VDSS | 1.153 |
FU | 0.169292 |
CYP1A2-inh | 0.136 |
CYP1A2-sub | 0.25 |
CYP2c19-inh | 0.851 |
CYP2c19-sub | 0.378 |
CYP2c9-inh | 0.837 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.542 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.544 |
CL | 3.331 |
T12 | 0.71 |
hERG | 0.003 |
Ames | 0.136 |
ROA | 0.123 |
SkinSen | 0.214 |
Carcinogencity | 0.795 |
EI | 0.018 |
Respiratory | 0.097 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.649018 |