Chemoinformaics analysis of [(1s,3r,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Molecular Weight | 761.73 | nRot | 6 |
Heavy Atom Molecular Weight | 718.386 | nRig | 37 |
Exact Molecular Weight | 761.253 | nRing | 5 |
Solubility: LogS | -4.027 | nHRing | 3 |
Solubility: LogP | 1.508 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 18 | APOL | 103.526 |
nHD | 1 | BPOL | 65.1099 |
QED | 0.309 |
Synth | 7.532 |
Natural Product Likeliness | 2.008 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.379 |
HIA | 0.682 |
CACO-2 | -5.361 |
MDCK | 0.000196013 |
BBB | 0.075 |
PPB | 0.333769 |
VDSS | 1.265 |
FU | 0.400357 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0.56 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.664 |
CYP3a4-sub | 0.306 |
CL | 2.864 |
T12 | 0.11 |
hERG | 0.006 |
Ames | 0.1 |
ROA | 0.927 |
SkinSen | 0.129 |
Carcinogencity | 0.104 |
EI | 0.048 |
Respiratory | 0.153 |
NR-Aromatase | 0.3 |
Antiviral | Yes |
Prediction | 0.856635 |