Chemoinformaics analysis of methyl (1s,15s,16s,17s,21s)-17-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
Molecular Weight | 544.557 | nRot | 4 |
Heavy Atom Molecular Weight | 512.301 | nRig | 35 |
Exact Molecular Weight | 544.206 | nRing | 7 |
Solubility: LogS | -2.93 | nHRing | 6 |
Solubility: LogP | 1.215 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 10 | No. of Arom Bond | 10 |
nHA | 11 | APOL | 76.6474 |
nHD | 5 | BPOL | 43.9306 |
QED | 0.314 |
Synth | 6.177 |
Natural Product Likeliness | 1.733 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.255 |
HIA | 0.621 |
CACO-2 | -6.145 |
MDCK | 0.0000523 |
BBB | 0.273 |
PPB | 0.518237 |
VDSS | 0.702 |
FU | 0.427716 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.742 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.267 |
CYP3a4-inh | 0.227 |
CYP3a4-sub | 0.908 |
CL | 2.714 |
T12 | 0.703 |
hERG | 0.423 |
Ames | 0.4 |
ROA | 0.825 |
SkinSen | 0.48 |
Carcinogencity | 0.935 |
EI | 0.013 |
Respiratory | 0.978 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.812215 |