Chemoinformaics analysis of (8S,21S)-13,27-DIMETHOXY-7,22-DIMETHYL-15,29,31-TRIOXA-7,22-DIAZAOCTACYCLO[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]HEPTATRIACONTA-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-DODECAENE
Molecular Weight | 576.693 | nRot | 2 |
Heavy Atom Molecular Weight | 540.405 | nRig | 44 |
Exact Molecular Weight | 576.262 | nRing | 9 |
Solubility: LogS | -6.881 | nHRing | 5 |
Solubility: LogP | 6.705 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 5 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 90.3345 |
nHD | 0 | BPOL | 48.2155 |
QED | 0.219 |
Synth | 5.872 |
Natural Product Likeliness | 1.787 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.156 |
HIA | 0.01 |
CACO-2 | -5.664 |
MDCK | 0.0000211 |
BBB | 0.366 |
PPB | 0.836666 |
VDSS | 0.947 |
FU | 0.0785695 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.586 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.957 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.956 |
CL | 8.256 |
T12 | 0.095 |
hERG | 0.981 |
Ames | 0.117 |
ROA | 0.23 |
SkinSen | 0.646 |
Carcinogencity | 0.053 |
EI | 0.004 |
Respiratory | 0.444 |
NR-Aromatase | 0.444 |
Antiviral | Yes |
Prediction | 0.825842 |