Chemoinformaics analysis of (1S,14S)-6,20,21,25-TETRAMETHOXY-15,30-DIMETHYL-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),18(33),19,21,24,26,31-DODECAEN-19-OL
Molecular Weight | 638.761 | nRot | 4 |
Heavy Atom Molecular Weight | 596.425 | nRig | 42 |
Exact Molecular Weight | 638.299 | nRing | 8 |
Solubility: LogS | -4.019 | nHRing | 4 |
Solubility: LogP | 5.512 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 7 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 99.2793 |
nHD | 1 | BPOL | 55.9707 |
QED | 0.258 |
Synth | 5.86 |
Natural Product Likeliness | 1.805 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.264 |
HIA | 0.011 |
CACO-2 | -5.316 |
MDCK | 0.0000267 |
BBB | 0.204 |
PPB | 0.851015 |
VDSS | 0.823 |
FU | 0.174068 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.673 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.953 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.961 |
CL | 8.225 |
T12 | 0.243 |
hERG | 0.978 |
Ames | 0.076 |
ROA | 0.355 |
SkinSen | 0.807 |
Carcinogencity | 0.028 |
EI | 0.004 |
Respiratory | 0.523 |
NR-Aromatase | 0.463 |
Antiviral | Yes |
Prediction | 0.966131 |