Chemoinformaics analysis of Securinegine
Molecular Weight | 217.268 | nRot | 0 |
Heavy Atom Molecular Weight | 202.148 | nRig | 19 |
Exact Molecular Weight | 217.11 | nRing | 4 |
Solubility: LogS | -2.16 | nHRing | 3 |
Solubility: LogP | 1.982 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 34.4159 |
nHD | 0 | BPOL | 19.3621 |
QED | 0.577 |
Synth | 5.814 |
Natural Product Likeliness | 1.835 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.416 |
Pgp-sub | 0.005 |
HIA | 0.041 |
CACO-2 | -4.653 |
MDCK | 0.0000252 |
BBB | 0.989 |
PPB | 0.368952 |
VDSS | 1.508 |
FU | 0.60796 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.266 |
CYP2c19-sub | 0.814 |
CYP2c9-inh | 0.268 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.281 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.478 |
CYP3a4-sub | 0.925 |
CL | 13.073 |
T12 | 0.417 |
hERG | 0.101 |
Ames | 0.398 |
ROA | 0.851 |
SkinSen | 0.869 |
Carcinogencity | 0.771 |
EI | 0.016 |
Respiratory | 0.691 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.513231 |