Chemoinformaics analysis of Spermidine
Molecular Weight | 145.25 | nRot | 7 |
Heavy Atom Molecular Weight | 126.098 | nRig | 0 |
Exact Molecular Weight | 145.158 | nRing | 0 |
Solubility: LogS | 0.899 | nHRing | 0 |
Solubility: LogP | -1.117 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 27.6591 |
nHD | 3 | BPOL | 18.4909 |
QED | 0.43 |
Synth | 2.122 |
Natural Product Likeliness | 0.215 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.18 |
Pgp-sub | 0.973 |
HIA | 0.11 |
CACO-2 | -6.296 |
MDCK | 0.0000107 |
BBB | 0.19 |
PPB | 0.211032 |
VDSS | 0.921 |
FU | 0.91364 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.191 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.221 |
CL | 6.038 |
T12 | 0.309 |
hERG | 0.049 |
Ames | 0.045 |
ROA | 0.378 |
SkinSen | 0.94 |
Carcinogencity | 0.024 |
EI | 0.074 |
Respiratory | 0.769 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.933934 |