Chemoinformaics analysis of Spermine
Molecular Weight | 202.346 | nRot | 11 |
Heavy Atom Molecular Weight | 176.138 | nRig | 0 |
Exact Molecular Weight | 202.216 | nRing | 0 |
Solubility: LogS | 0.662 | nHRing | 0 |
Solubility: LogP | -1.217 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 38.4366 |
nHD | 4 | BPOL | 26.0834 |
QED | 0.345 |
Synth | 2.179 |
Natural Product Likeliness | 0.086 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.411 |
Pgp-sub | 0.998 |
HIA | 0.26 |
CACO-2 | -6.258 |
MDCK | 0.00000279 |
BBB | 0.089 |
PPB | 0.335565 |
VDSS | 0.681 |
FU | 0.864805 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.164 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.26 |
CL | 6.077 |
T12 | 0.223 |
hERG | 0.052 |
Ames | 0.055 |
ROA | 0.249 |
SkinSen | 0.956 |
Carcinogencity | 0.009 |
EI | 0.063 |
Respiratory | 0.653 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.703624 |