Chemoinformaics analysis of [(3AR,4R,5Z,11AS)-6-METHYL-3,10-DIMETHYLIDENE-2,9-DIOXO-3A,4,7,8,11,11A-HEXAHYDROCYCLODECA[B]FURAN-4-YL] ACETATE
Molecular Weight | 304.342 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 37 |
Exact Molecular Weight | 304.131 | nRing | 2 |
Solubility: LogS | -3.368 | nHRing | 1 |
Solubility: LogP | 4.811 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 45.7359 |
nHD | 0 | BPOL | 26.1401 |
QED | 0.207 |
Synth | 4.011 |
Natural Product Likeliness | 1.191 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.986 |
Pgp-sub | 0.005 |
HIA | 0.014 |
CACO-2 | -5.885 |
MDCK | 0.0000231 |
BBB | 0.038 |
PPB | 0.777902 |
VDSS | 1.11 |
FU | 0.197452 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.963 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.954 |
CL | 9.238 |
T12 | 0.509 |
hERG | 0.901 |
Ames | 0.063 |
ROA | 0.115 |
SkinSen | 0.818 |
Carcinogencity | 0.014 |
EI | 0.004 |
Respiratory | 0.489 |
NR-Aromatase | 0.331 |
Antiviral | Yes |
Prediction | 0.866865 |