Chemoinformaics analysis of CURCUMADIOL
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 11 |
Exact Molecular Weight | 238.193 | nRing | 2 |
Solubility: LogS | -2.982 | nHRing | 0 |
Solubility: LogP | 3.255 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
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 | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.69 |
Synth | 4.466 |
Natural Product Likeliness | 2.742 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.217 |
MDCK | 0.0000166 |
BBB | 0.707 |
PPB | 0.874014 |
VDSS | 1.123 |
FU | 0.143902 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.595 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.267 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.461 |
CL | 13.687 |
T12 | 0.3 |
hERG | 0.007 |
Ames | 0.018 |
ROA | 0.064 |
SkinSen | 0.04 |
Carcinogencity | 0.819 |
EI | 0.056 |
Respiratory | 0.018 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.901916 |