Chemoinformaics analysis of Jamaicin
Molecular Weight | 378.38 | nRot | 2 |
Heavy Atom Molecular Weight | 360.236 | nRig | 27 |
Exact Molecular Weight | 378.11 | nRing | 5 |
Solubility: LogS | -5.664 | nHRing | 3 |
Solubility: LogP | 4.627 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 53.5543 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.659 |
Synth | 2.9 |
Natural Product Likeliness | 1.715 |
NR-PPAR-gamma | 0.131 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.988 |
MDCK | 0.0000293 |
BBB | 0.024 |
PPB | 0.963164 |
VDSS | 0.321 |
FU | 0.0419574 |
CYP1A2-inh | 0.9 |
CYP1A2-sub | 0.353 |
CYP2c19-inh | 0.967 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.906 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.899 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.942 |
CYP3a4-sub | 0.21 |
CL | 8.576 |
T12 | 0.158 |
hERG | 0.025 |
Ames | 0.2 |
ROA | 0.202 |
SkinSen | 0.166 |
Carcinogencity | 0.938 |
EI | 0.025 |
Respiratory | 0.927 |
NR-Aromatase | 0.817 |
Antiviral | Yes |
Prediction | 0.674681 |