Chemoinformaics analysis of capsiate
Molecular Weight | 306.402 | nRot | 9 |
Heavy Atom Molecular Weight | 280.194 | nRig | 8 |
Exact Molecular Weight | 306.183 | nRing | 1 |
Solubility: LogS | -4.521 | nHRing | 0 |
Solubility: LogP | 4.313 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | 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 | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 50.6046 |
nHD | 1 | BPOL | 30.4234 |
QED | 0.422 |
Synth | 2.252 |
Natural Product Likeliness | 1.046 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.5 |
MDCK | 0.0000231 |
BBB | 0.426 |
PPB | 0.968079 |
VDSS | 2.094 |
FU | 0.0382346 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.735 |
CYP2c19-inh | 0.938 |
CYP2c19-sub | 0.591 |
CYP2c9-inh | 0.886 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.668 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.791 |
CYP3a4-sub | 0.401 |
CL | 12.768 |
T12 | 0.895 |
hERG | 0.02 |
Ames | 0.063 |
ROA | 0.077 |
SkinSen | 0.664 |
Carcinogencity | 0.286 |
EI | 0.876 |
Respiratory | 0.177 |
NR-Aromatase | 0.255 |
Antiviral | Yes |
Prediction | 0.743141 |