Chemoinformaics analysis of Demethoxycurcumin
Molecular Weight | 338.359 | nRot | 7 |
Heavy Atom Molecular Weight | 320.215 | nRig | 16 |
Exact Molecular Weight | 338.115 | nRing | 2 |
Solubility: LogS | -3.611 | nHRing | 0 |
Solubility: LogP | 2.786 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 49.4123 |
nHD | 2 | BPOL | 21.5297 |
QED | 0.597 |
Synth | 2.363 |
Natural Product Likeliness | 0.93 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.176 |
Pgp-sub | 0.024 |
HIA | 0.012 |
CACO-2 | -4.793 |
MDCK | 0.000016 |
BBB | 0.139 |
PPB | 1.00017 |
VDSS | 0.321 |
FU | 0.00545369 |
CYP1A2-inh | 0.777 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.438 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.769 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.613 |
CYP3a4-sub | 0.39 |
CL | 14.79 |
T12 | 0.949 |
hERG | 0.217 |
Ames | 0.41 |
ROA | 0.87 |
SkinSen | 0.96 |
Carcinogencity | 0.611 |
EI | 0.867 |
Respiratory | 0.914 |
NR-Aromatase | 0.573 |
Antiviral | Yes |
Prediction | 0.540118 |