Chemoinformaics analysis of Damascenine
Molecular Weight | 195.218 | nRot | 3 |
Heavy Atom Molecular Weight | 182.114 | nRig | 7 |
Exact Molecular Weight | 195.09 | nRing | 1 |
Solubility: LogS | -2.507 | nHRing | 0 |
Solubility: LogP | 2.1 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 28.8743 |
nHD | 1 | BPOL | 17.9517 |
QED | 0.743 |
Synth | 1.959 |
Natural Product Likeliness | -0.251 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.136 |
HIA | 0.007 |
CACO-2 | -4.543 |
MDCK | 0.0000311 |
BBB | 0.937 |
PPB | 0.728278 |
VDSS | 1.013 |
FU | 0.293072 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.568 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.246 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.473 |
CYP3a4-sub | 0.212 |
CL | 9.702 |
T12 | 0.879 |
hERG | 0.075 |
Ames | 0.119 |
ROA | 0.554 |
SkinSen | 0.133 |
Carcinogencity | 0.082 |
EI | 0.74 |
Respiratory | 0.684 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.861008 |