Chemoinformaics analysis of [(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
Molecular Weight | 399.531 | nRot | 1 |
Heavy Atom Molecular Weight | 366.267 | nRig | 31 |
Exact Molecular Weight | 399.241 | nRing | 9 |
Solubility: LogS | -4.463 | nHRing | 4 |
Solubility: LogP | 2.623 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 66.3922 |
nHD | 0 | BPOL | 40.8918 |
QED | 0.499 |
Synth | 7.473 |
Natural Product Likeliness | 3.064 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.007 |
HIA | 0.004 |
CACO-2 | -5.001 |
MDCK | 0.0000466 |
BBB | 0.518 |
PPB | 0.453295 |
VDSS | 1.994 |
FU | 0.539904 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.269 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.681 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.476 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.371 |
CL | 5.172 |
T12 | 0.527 |
hERG | 0.274 |
Ames | 0.01 |
ROA | 0.532 |
SkinSen | 0.32 |
Carcinogencity | 0.055 |
EI | 0.021 |
Respiratory | 0.975 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.681675 |