Chemoinformaics analysis of Sym-homospermidine
Molecular Weight | 159.277 | nRot | 8 |
Heavy Atom Molecular Weight | 138.109 | nRig | 0 |
Exact Molecular Weight | 159.174 | nRing | 0 |
Solubility: LogS | 0.878 | nHRing | 0 |
Solubility: LogP | -0.682 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 30.6627 |
nHD | 3 | BPOL | 20.4973 |
QED | 0.439 |
Synth | 2.063 |
Natural Product Likeliness | 0.151 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.447 |
Pgp-sub | 0.971 |
HIA | 0.164 |
CACO-2 | -6.258 |
MDCK | 0.00000625 |
BBB | 0.181 |
PPB | 0.213556 |
VDSS | 0.94 |
FU | 0.925836 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.241 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.234 |
CL | 6.521 |
T12 | 0.285 |
hERG | 0.061 |
Ames | 0.029 |
ROA | 0.553 |
SkinSen | 0.945 |
Carcinogencity | 0.022 |
EI | 0.073 |
Respiratory | 0.819 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.877139 |