Chemoinformaics analysis of 3-HYDROXY-BETA-DAMASCONE
Molecular Weight | 208.301 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 8 |
Exact Molecular Weight | 208.146 | nRing | 1 |
Solubility: LogS | -2.885 | nHRing | 0 |
Solubility: LogP | 2.804 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 36.6499 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.708 |
Synth | 3.628 |
Natural Product Likeliness | 2.076 |
NR-PPAR-gamma | 0.188 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.144 |
HIA | 0.008 |
CACO-2 | -4.481 |
MDCK | 0.0000297 |
BBB | 0.799 |
PPB | 0.893352 |
VDSS | 1.817 |
FU | 0.146402 |
CYP1A2-inh | 0.693 |
CYP1A2-sub | 0.777 |
CYP2c19-inh | 0.41 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.603 |
CYP2d6-inh | 0.376 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.564 |
CL | 10.51 |
T12 | 0.646 |
hERG | 0.015 |
Ames | 0.267 |
ROA | 0.176 |
SkinSen | 0.791 |
Carcinogencity | 0.848 |
EI | 0.855 |
Respiratory | 0.975 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.68986 |