Chemoinformaics analysis of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-HYDROXY-17-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]-6-(HYDROXYMETHYL)OXAN-3-YL]OXY-3,4,5-TRIHYDROXYOXAN-2-YL]METHYL ACETATE
Molecular Weight | 827.062 | nRot | 11 |
Heavy Atom Molecular Weight | 752.47 | nRig | 14 |
Exact Molecular Weight | 826.508 | nRing | 6 |
Solubility: LogS | -5.24 | nHRing | 2 |
Solubility: LogP | 9.108 | 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 | 0.429 |
Synth | 3.579 |
Natural Product Likeliness | 2.222 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.172 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.78 |
MDCK | 0.0000153 |
BBB | 0.19 |
PPB | 0.95609 |
VDSS | 9.81 |
FU | 0.052399 |
CYP1A2-inh | 0.549 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.54 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.458 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.847 |
CYP2d6-sub | 0.364 |
CYP3a4-inh | 0.786 |
CYP3a4-sub | 0.157 |
CL | 14.253 |
T12 | 0.045 |
hERG | 0.325 |
Ames | 0.003 |
ROA | 0.006 |
SkinSen | 0.934 |
Carcinogencity | 0.232 |
EI | 0.035 |
Respiratory | 0.014 |
NR-Aromatase | 0.526 |
Antiviral | Yes |
Prediction | 0.846049 |