Chemoinformaics analysis of Capsaicin
Molecular Weight | 305.418 | nRot | 9 |
Heavy Atom Molecular Weight | 278.202 | nRig | 14 |
Exact Molecular Weight | 305.199 | nRing | 1 |
Solubility: LogS | -5.739 | nHRing | 0 |
Solubility: LogP | 5.549 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.5694 |
nHD | 2 | BPOL | 30.2606 |
QED | 0.537 |
Synth | 2.543 |
Natural Product Likeliness | 1.43 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.983 |
Pgp-sub | 0.034 |
HIA | 0.005 |
CACO-2 | -4.702 |
MDCK | 0.0000195 |
BBB | 0.017 |
PPB | 0.824286 |
VDSS | 2.328 |
FU | 0.100653 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.931 |
CYP2c19-sub | 0.32 |
CYP2c9-inh | 0.845 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.587 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.53 |
CYP3a4-sub | 0.267 |
CL | 13.808 |
T12 | 0.2 |
hERG | 0.036 |
Ames | 0.027 |
ROA | 0.018 |
SkinSen | 0.412 |
Carcinogencity | 0.454 |
EI | 0.211 |
Respiratory | 0.063 |
NR-Aromatase | 0.426 |
Antiviral | Yes |
Prediction | 0.736184 |