Chemoinformaics analysis of (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-DIHYDROXY-13-METHYL-17-(5-OXO-2H-FURAN-3-YL)-3-[(2R,3R,4R,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY-2,3,4,6,7,8,9,11,12,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-10-CARBALDEHYDE
Molecular Weight | 550.645 | nRot | 4 |
Heavy Atom Molecular Weight | 508.309 | nRig | 32 |
Exact Molecular Weight | 550.278 | nRing | 6 |
Solubility: LogS | -3.109 | nHRing | 2 |
Solubility: LogP | 1.34 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 84.4553 |
nHD | 5 | BPOL | 49.0787 |
QED | 0.24 |
Synth | 5.446 |
Natural Product Likeliness | 2.713 |
NR-PPAR-gamma | 0.736 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.845 |
CACO-2 | -6.487 |
MDCK | 0.0000278 |
BBB | 0.249 |
PPB | 0.650392 |
VDSS | 0.547 |
FU | 0.19829 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.921 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.114 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.586 |
CYP3a4-sub | 0.137 |
CL | 3.739 |
T12 | 0.483 |
hERG | 0.323 |
Ames | 0.094 |
ROA | 0.799 |
SkinSen | 0.755 |
Carcinogencity | 0.737 |
EI | 0.011 |
Respiratory | 0.982 |
NR-Aromatase | 0.949 |
Antiviral | Yes |
Prediction | 0.752432 |