Chemoinformaics analysis of BETA-DAMASCONE
Molecular Weight | 192.302 | nRot | 2 |
Heavy Atom Molecular Weight | 172.142 | nRig | 8 |
Exact Molecular Weight | 192.151 | nRing | 1 |
Solubility: LogS | -4.333 | nHRing | 0 |
Solubility: LogP | 4.05 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.8479 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.61 |
Synth | 2.967 |
Natural Product Likeliness | 1.529 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.88 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.544 |
MDCK | 0.000019 |
BBB | 0.059 |
PPB | 0.954027 |
VDSS | 2.317 |
FU | 0.046967 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.817 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.895 |
CYP2d6-sub | 0.811 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.343 |
CL | 3.521 |
T12 | 0.479 |
hERG | 0.021 |
Ames | 0.081 |
ROA | 0.412 |
SkinSen | 0.923 |
Carcinogencity | 0.765 |
EI | 0.976 |
Respiratory | 0.975 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.626169 |