Chemoinformaics analysis of 8-Hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-((acetyloxy)methyl)-2-butenoate
Molecular Weight | 404.459 | nRot | 4 |
Heavy Atom Molecular Weight | 376.235 | nRig | 19 |
Exact Molecular Weight | 404.184 | nRing | 2 |
Solubility: LogS | -2.428 | nHRing | 1 |
Solubility: LogP | 0.885 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
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 | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 61.0242 |
nHD | 1 | BPOL | 35.9018 |
QED | 0.333 |
Synth | 4.967 |
Natural Product Likeliness | 2.937 |
NR-PPAR-gamma | 0.924 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.983 |
CACO-2 | -4.754 |
MDCK | 0.0000139 |
BBB | 0.448 |
PPB | 0.753718 |
VDSS | 0.582 |
FU | 0.311118 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.542 |
CYP2c19-sub | 0.346 |
CYP2c9-inh | 0.514 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.564 |
CYP3a4-sub | 0.413 |
CL | 6.839 |
T12 | 0.904 |
hERG | 0.007 |
Ames | 0.02 |
ROA | 0.732 |
SkinSen | 0.349 |
Carcinogencity | 0.314 |
EI | 0.017 |
Respiratory | 0.325 |
NR-Aromatase | 0.12 |
Antiviral | Yes |
Prediction | 0.644807 |