Chemoinformaics analysis of (1R)-6,20,25-TRIMETHOXY-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),14,16,18,20,22(33),24,26,31-TETRADECAEN-21-OL
Molecular Weight | 590.676 | nRot | 3 |
Heavy Atom Molecular Weight | 556.404 | nRig | 42 |
Exact Molecular Weight | 590.242 | nRing | 8 |
Solubility: LogS | -5.547 | nHRing | 4 |
Solubility: LogP | 6.012 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | 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 | 28 |
No. of Oxygen atom | 6 | No. of Arom Bond | 29 |
nHA | 8 | APOL | 89.803 |
nHD | 1 | BPOL | 45.639 |
QED | 0.236 |
Synth | 5.548 |
Natural Product Likeliness | 1.815 |
NR-PPAR-gamma | 0.725 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.349 |
HIA | 0.007 |
CACO-2 | -5.564 |
MDCK | 0.0000201 |
BBB | 0.035 |
PPB | 0.940189 |
VDSS | 0.623 |
FU | 0.0386666 |
CYP1A2-inh | 0.093 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.429 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.313 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.939 |
CYP3a4-inh | 0.234 |
CYP3a4-sub | 0.945 |
CL | 8.701 |
T12 | 0.341 |
hERG | 0.948 |
Ames | 0.2 |
ROA | 0.469 |
SkinSen | 0.868 |
Carcinogencity | 0.094 |
EI | 0.006 |
Respiratory | 0.707 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.732309 |