Chemoinformaics analysis of (1R)-6,20,21,25-TETRAMETHOXY-30-METHYL-8,23-DIOXA-15,30-DIAZAHEPTACYCLO[22.6.2.29,12.13,7.114,18.027,31.022,33]HEXATRIACONTA-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-TRIDECAENE
Molecular Weight | 606.719 | nRot | 4 |
Heavy Atom Molecular Weight | 568.415 | nRig | 42 |
Exact Molecular Weight | 606.273 | nRing | 8 |
Solubility: LogS | -6.754 | nHRing | 4 |
Solubility: LogP | 6.195 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 94.1401 |
nHD | 0 | BPOL | 51.3879 |
QED | 0.248 |
Synth | 5.613 |
Natural Product Likeliness | 1.853 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.953 |
HIA | 0.005 |
CACO-2 | -5.812 |
MDCK | 0.0000198 |
BBB | 0.328 |
PPB | 0.85022 |
VDSS | 0.63 |
FU | 0.024156 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.132 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.944 |
CYP3a4-inh | 0.161 |
CYP3a4-sub | 0.952 |
CL | 8.79 |
T12 | 0.085 |
hERG | 0.963 |
Ames | 0.079 |
ROA | 0.337 |
SkinSen | 0.601 |
Carcinogencity | 0.037 |
EI | 0.005 |
Respiratory | 0.661 |
NR-Aromatase | 0.186 |
Antiviral | Yes |
Prediction | 0.847751 |