Chemoinformaics analysis of N-1-N-5-N-10-Tri-Trans-4-Coumaroyl-Spermidine
Molecular Weight | 583.685 | nRot | 15 |
Heavy Atom Molecular Weight | 546.389 | nRig | 24 |
Exact Molecular Weight | 583.268 | nRing | 3 |
Solubility: LogS | -3.425 | nHRing | 0 |
Solubility: LogP | 3.564 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 18 |
No. of Oxygen atom | 6 | No. of Arom Bond | 18 |
nHA | 6 | APOL | 89.5633 |
nHD | 5 | BPOL | 42.5727 |
QED | 0.132 |
Synth | 2.743 |
Natural Product Likeliness | -0.171 |
NR-PPAR-gamma | 0.062 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.514 |
Pgp-sub | 0.936 |
HIA | 0.619 |
CACO-2 | -5.616 |
MDCK | 0.0000113 |
BBB | 0.031 |
PPB | 0.990761 |
VDSS | 0.514 |
FU | 0.00429623 |
CYP1A2-inh | 0.143 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.468 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.698 |
CYP3a4-sub | 0.197 |
CL | 6.844 |
T12 | 0.921 |
hERG | 0.584 |
Ames | 0.015 |
ROA | 0.291 |
SkinSen | 0.969 |
Carcinogencity | 0.172 |
EI | 0.013 |
Respiratory | 0.774 |
NR-Aromatase | 0.846 |
Antiviral | Yes |
Prediction | 0.843574 |