Chemoinformaics analysis of 3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid
Molecular Weight | 490.549 | nRot | 5 |
Heavy Atom Molecular Weight | 456.277 | nRig | 26 |
Exact Molecular Weight | 490.22 | nRing | 5 |
Solubility: LogS | -3.832 | nHRing | 3 |
Solubility: LogP | 1.794 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 73.309 |
nHD | 3 | BPOL | 41.921 |
QED | 0.418 |
Synth | 5.74 |
Natural Product Likeliness | 2.93 |
NR-PPAR-gamma | 0.832 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.157 |
HIA | 0.096 |
CACO-2 | -5.641 |
MDCK | 0.0000716 |
BBB | 0.82 |
PPB | 0.745428 |
VDSS | 0.371 |
FU | 0.284268 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.646 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.141 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.192 |
CL | 8.985 |
T12 | 0.279 |
hERG | 0.001 |
Ames | 0.06 |
ROA | 0.972 |
SkinSen | 0.028 |
Carcinogencity | 0.593 |
EI | 0.098 |
Respiratory | 0.978 |
NR-Aromatase | 0.166 |
Antiviral | Yes |
Prediction | 0.830535 |