Chemoinformaics analysis of [(2r,3s,4s,5r,6s)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[(5r,10r,12s,14r)-12-hydroxy-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,5,10,14-pentamethyl-2,3,6,7,8,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-
Molecular Weight | 827.062 | nRot | 11 |
Heavy Atom Molecular Weight | 752.47 | nRig | 34 |
Exact Molecular Weight | 826.508 | nRing | 6 |
Solubility: LogS | -4.055 | nHRing | 2 |
Solubility: LogP | 3.67 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 44 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 134.051 |
nHD | 8 | BPOL | 83.7853 |
QED | 0.085 |
Synth | 6.056 |
Natural Product Likeliness | 2.612 |
NR-PPAR-gamma | 0.533 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.05 |
HIA | 0.854 |
CACO-2 | -5.325 |
MDCK | 0.0000673 |
BBB | 0.017 |
PPB | 0.890928 |
VDSS | 0.523 |
FU | 0.0649395 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.514 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.097 |
CL | 0.839 |
T12 | 0.367 |
hERG | 0.256 |
Ames | 0.064 |
ROA | 0.05 |
SkinSen | 0.343 |
Carcinogencity | 0.034 |
EI | 0.009 |
Respiratory | 0.505 |
NR-Aromatase | 0.689 |
Antiviral | Yes |
Prediction | 0.849252 |