Chemoinformaics analysis of Curcumanolide A
Molecular Weight | 234.339 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -4.551 | nHRing | 1 |
Solubility: LogP | 3.78 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | 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 | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
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 | 41.3234 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.393 |
Synth | 4.809 |
Natural Product Likeliness | 2.847 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0.061 |
HIA | 0.007 |
CACO-2 | -4.572 |
MDCK | 0.0000217 |
BBB | 0.559 |
PPB | 0.791976 |
VDSS | 1.804 |
FU | 0.22509 |
CYP1A2-inh | 0.534 |
CYP1A2-sub | 0.684 |
CYP2c19-inh | 0.707 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.291 |
CYP2d6-inh | 0.142 |
CYP2d6-sub | 0.673 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.376 |
CL | 15.052 |
T12 | 0.151 |
hERG | 0.034 |
Ames | 0.024 |
ROA | 0.183 |
SkinSen | 0.406 |
Carcinogencity | 0.129 |
EI | 0.087 |
Respiratory | 0.954 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.907863 |