Chemoinformaics analysis of [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Molecular Weight | 348.395 | nRot | 4 |
Heavy Atom Molecular Weight | 324.203 | nRig | 18 |
Exact Molecular Weight | 348.157 | nRing | 2 |
Solubility: LogS | -2.891 | nHRing | 1 |
Solubility: LogP | 0.414 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 52.545 |
nHD | 2 | BPOL | 29.285 |
QED | 0.455 |
Synth | 4.862 |
Natural Product Likeliness | 3.345 |
NR-PPAR-gamma | 0.103 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.062 |
Pgp-sub | 0 |
HIA | 0.884 |
CACO-2 | -4.936 |
MDCK | 0.00006 |
BBB | 0.041 |
PPB | 0.73039 |
VDSS | 0.377 |
FU | 0.286667 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.176 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.192 |
CL | 4.967 |
T12 | 0.907 |
hERG | 0.011 |
Ames | 0.288 |
ROA | 0.709 |
SkinSen | 0.836 |
Carcinogencity | 0.38 |
EI | 0.109 |
Respiratory | 0.868 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.769432 |