Chemoinformaics analysis of (3S,5R,8R,9S,10R,13R,14S,17R)-14-HYDROXY-3-[(2R,3S,4S,5S,6S)-3-HYDROXY-4-METHOXY-6-METHYL-5-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYMETHYL]OXAN-2-YL]OXYOXAN-2-YL]OXY-13-METHYL-17-(5-OXO-2H-FURAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-10-CARBALDEHYDE
Molecular Weight | 872.955 | nRot | 11 |
Heavy Atom Molecular Weight | 808.443 | nRig | 44 |
Exact Molecular Weight | 872.404 | nRing | 8 |
Solubility: LogS | -1.343 | nHRing | 4 |
Solubility: LogP | -1.481 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 128.053 |
nHD | 9 | BPOL | 79.8292 |
QED | 0.093 |
Synth | 6.327 |
Natural Product Likeliness | 2.296 |
NR-PPAR-gamma | 0.882 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.083 |
Pgp-sub | 0.229 |
HIA | 0.999 |
CACO-2 | -6.394 |
MDCK | 0.000188741 |
BBB | 0.153 |
PPB | 0.634941 |
VDSS | 0.21 |
FU | 0.275792 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.018 |
CL | 0.669 |
T12 | 0.038 |
hERG | 0.096 |
Ames | 0.107 |
ROA | 0.971 |
SkinSen | 0.009 |
Carcinogencity | 0.079 |
EI | 0.002 |
Respiratory | 0.639 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.842502 |