Chemoinformaics analysis of Jatrophodione A
Molecular Weight | 330.424 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 20 |
Exact Molecular Weight | 330.183 | nRing | 4 |
Solubility: LogS | -4.389 | nHRing | 0 |
Solubility: LogP | 2.92 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.9446 |
nHD | 2 | BPOL | 27.8194 |
QED | 0.714 |
Synth | 5.071 |
Natural Product Likeliness | 2.239 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.494 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.75 |
MDCK | 0.0000195 |
BBB | 0.997 |
PPB | 0.856538 |
VDSS | 1.74 |
FU | 0.10186 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.524 |
CYP2c19-sub | 0.821 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.923 |
CYP3a4-sub | 0.929 |
CL | 3.861 |
T12 | 0.096 |
hERG | 0.01 |
Ames | 0.032 |
ROA | 0.884 |
SkinSen | 0.025 |
Carcinogencity | 0.623 |
EI | 0.018 |
Respiratory | 0.979 |
NR-Aromatase | 0.84 |
Antiviral | No |
Prediction | 0.580951 |