Chemoinformaics analysis of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ETHYL-8,9-DIHYDROXY-4,6,16,18-TETRAMETHOXY-11-AZAHEXACYCLO[7.7.2.12,5.01,10.03,8.013,17]NONADECAN-13-YL]METHYL 2-[(3S)-3-METHYL-2,5-DIOXOPYRROLIDIN-1-YL]BENZOATE
Molecular Weight | 682.811 | nRot | 9 |
Heavy Atom Molecular Weight | 632.411 | nRig | 1 |
Exact Molecular Weight | 682.347 | nRing | 8 |
Solubility: LogS | -1.245 | nHRing | 2 |
Solubility: LogP | 1.875 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 105.35 |
nHD | 2 | BPOL | 64.8643 |
QED | 0.567 |
Synth | 1.436 |
Natural Product Likeliness | 0.734 |
NR-PPAR-gamma | 0.639 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.721 |
MDCK | 0.0000343 |
BBB | 0.878 |
PPB | 0.711412 |
VDSS | 0.245 |
FU | 0.372132 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.046 |
CL | 5.645 |
T12 | 0.798 |
hERG | 0.012 |
Ames | 0.008 |
ROA | 0.13 |
SkinSen | 0.208 |
Carcinogencity | 0.213 |
EI | 0.991 |
Respiratory | 0.11 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.94367 |