Chemoinformaics analysis of [(1s,3r,15s,18s,19r,20r,21s,22s,24s,25r,26s)-19,20,22,25-tetraacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
Molecular Weight | 761.73 | nRot | 6 |
Heavy Atom Molecular Weight | 718.386 | nRig | 38 |
Exact Molecular Weight | 761.253 | nRing | 5 |
Solubility: LogS | -4.086 | nHRing | 3 |
Solubility: LogP | 1.518 | 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 | 0.306 |
Synth | 7.457 |
Natural Product Likeliness | 1.952 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.171 |
HIA | 0.723 |
CACO-2 | -5.333 |
MDCK | 0.000179583 |
BBB | 0.079 |
PPB | 0.339039 |
VDSS | 1.251 |
FU | 0.434085 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.721 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.674 |
CYP3a4-sub | 0.273 |
CL | 2.734 |
T12 | 0.194 |
hERG | 0.009 |
Ames | 0.158 |
ROA | 0.937 |
SkinSen | 0.112 |
Carcinogencity | 0.09 |
EI | 0.034 |
Respiratory | 0.096 |
NR-Aromatase | 0.148 |
Antiviral | Yes |
Prediction | 0.856635 |