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-[(4-amino-4-oxobutanoyl)amino]benzoate
Molecular Weight | 685.815 | nRot | 12 |
Heavy Atom Molecular Weight | 634.407 | nRig | 33 |
Exact Molecular Weight | 685.357 | nRing | 7 |
Solubility: LogS | -3.633 | nHRing | 1 |
Solubility: LogP | 1.195 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 105.446 |
nHD | 4 | BPOL | 64.1576 |
QED | 0.233 |
Synth | 7.081 |
Natural Product Likeliness | 2.173 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.893 |
HIA | 0.041 |
CACO-2 | -5.342 |
MDCK | 0.0000648 |
BBB | 0.193 |
PPB | 0.255636 |
VDSS | 2.09 |
FU | 0.493632 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.222 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.177 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.446 |
CL | 7.252 |
T12 | 0.011 |
hERG | 0.098 |
Ames | 0.064 |
ROA | 0.453 |
SkinSen | 0.012 |
Carcinogencity | 0.011 |
EI | 0.003 |
Respiratory | 0.781 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.924549 |