Chemoinformaics analysis of (5R,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4R,5S,6R)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-[(3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYOXAN-2-YL]OXY-10-(HYDROXYMETHYL)-17-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-4,4,8,14-TETRAMETHYL-1,2,3,5,6,7,9,11,12,13,15,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-16-ONE
Molecular Weight | 768.982 | nRot | 10 |
Heavy Atom Molecular Weight | 700.438 | nRig | 15 |
Exact Molecular Weight | 768.466 | nRing | 6 |
Solubility: LogS | -5.875 | nHRing | 2 |
Solubility: LogP | 4.294 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 124.238 |
nHD | 8 | BPOL | 76.0301 |
QED | 0.842 |
Synth | 3.508 |
Natural Product Likeliness | 0.781 |
NR-PPAR-gamma | 0.378 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.666 |
MDCK | 0.0000181 |
BBB | 0.233 |
PPB | 0.993603 |
VDSS | 0.544 |
FU | 0.0138248 |
CYP1A2-inh | 0.853 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.059 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.208 |
CYP3a4-sub | 0.397 |
CL | 9.398 |
T12 | 0.219 |
hERG | 0.007 |
Ames | 0.039 |
ROA | 0.184 |
SkinSen | 0.141 |
Carcinogencity | 0.404 |
EI | 0.037 |
Respiratory | 0.896 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.855748 |