Chemoinformaics analysis of Dehydrosasurealactone
Molecular Weight | 232.323 | nRot | 2 |
Heavy Atom Molecular Weight | 212.163 | nRig | 14 |
Exact Molecular Weight | 232.146 | nRing | 2 |
Solubility: LogS | -3.612 | nHRing | 1 |
Solubility: LogP | 3.109 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.9899 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.415 |
Synth | 4.593 |
Natural Product Likeliness | 3.449 |
NR-PPAR-gamma | 0.244 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.55 |
MDCK | 0.0000309 |
BBB | 0.317 |
PPB | 0.836117 |
VDSS | 1.58 |
FU | 0.113755 |
CYP1A2-inh | 0.46 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.331 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.155 |
CYP2d6-inh | 0.8 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.742 |
CYP3a4-sub | 0.256 |
CL | 8.867 |
T12 | 0.046 |
hERG | 0.011 |
Ames | 0.023 |
ROA | 0.821 |
SkinSen | 0.237 |
Carcinogencity | 0.292 |
EI | 0.335 |
Respiratory | 0.958 |
NR-Aromatase | 0.055 |
Antiviral | Yes |
Prediction | 0.855934 |