Chemoinformaics analysis of Curcumene ether
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.506 | nHRing | 1 |
Solubility: LogP | 4.441 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.686 |
Synth | 2.998 |
Natural Product Likeliness | 0.806 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.402 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.464 |
MDCK | 0.0000136 |
BBB | 0.139 |
PPB | 0.942745 |
VDSS | 2.782 |
FU | 0.0532191 |
CYP1A2-inh | 0.448 |
CYP1A2-sub | 0.881 |
CYP2c19-inh | 0.763 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.507 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.823 |
CYP3a4-inh | 0.567 |
CYP3a4-sub | 0.637 |
CL | 9.19 |
T12 | 0.208 |
hERG | 0.083 |
Ames | 0.017 |
ROA | 0.049 |
SkinSen | 0.123 |
Carcinogencity | 0.423 |
EI | 0.967 |
Respiratory | 0.03 |
NR-Aromatase | 0.152 |
Antiviral | Yes |
Prediction | 0.835628 |