Chemoinformaics analysis of (-)-Dihydro-Clusin
Molecular Weight | 404.459 | nRot | 10 |
Heavy Atom Molecular Weight | 376.235 | nRig | 16 |
Exact Molecular Weight | 404.184 | nRing | 3 |
Solubility: LogS | -3.765 | nHRing | 1 |
Solubility: LogP | 2.179 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 61.0242 |
nHD | 2 | BPOL | 36.7698 |
QED | 0.629 |
Synth | 3.188 |
Natural Product Likeliness | 0.688 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.952 |
Pgp-sub | 0.008 |
HIA | 0.002 |
CACO-2 | -4.551 |
MDCK | 0.0000287 |
BBB | 0.045 |
PPB | 0.918339 |
VDSS | 0.926 |
FU | 0.0559192 |
CYP1A2-inh | 0.816 |
CYP1A2-sub | 0.877 |
CYP2c19-inh | 0.342 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.216 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.971 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.974 |
CYP3a4-sub | 0.909 |
CL | 9.94 |
T12 | 0.669 |
hERG | 0.179 |
Ames | 0.023 |
ROA | 0.002 |
SkinSen | 0.716 |
Carcinogencity | 0.877 |
EI | 0.026 |
Respiratory | 0.014 |
NR-Aromatase | 0.419 |
Antiviral | No |
Prediction | 0.594664 |