Chemoinformaics analysis of Chloranthalactone A
Molecular Weight | 228.291 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 17 |
Exact Molecular Weight | 228.115 | nRing | 4 |
Solubility: LogS | -2.82 | nHRing | 1 |
Solubility: LogP | 2.822 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 37.3227 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.686 |
Synth | 5.405 |
Natural Product Likeliness | 2.097 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.55 |
HIA | 0.005 |
CACO-2 | -4.899 |
MDCK | 0.0000272 |
BBB | 0.226 |
PPB | 0.82578 |
VDSS | 1.852 |
FU | 0.247025 |
CYP1A2-inh | 0.87 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.496 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.557 |
CYP3a4-sub | 0.25 |
CL | 12.755 |
T12 | 0.346 |
hERG | 0.069 |
Ames | 0.011 |
ROA | 0.959 |
SkinSen | 0.7 |
Carcinogencity | 0.91 |
EI | 0.226 |
Respiratory | 0.985 |
NR-Aromatase | 0.751 |
Antiviral | Yes |
Prediction | 0.662269 |