Chemoinformaics analysis of (2s,3r,4s,5r)-2-[(2r,3r,4s,5s,6r)-2-[[(5r,6r,8s,9r,10r,12s,13s,14s,17s)-3,12-dihydroxy-17-[(2s,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Molecular Weight | 786.997 | nRot | 7 |
Heavy Atom Molecular Weight | 716.437 | nRig | 37 |
Exact Molecular Weight | 786.477 | nRing | 7 |
Solubility: LogS | -3.672 | nHRing | 3 |
Solubility: LogP | 2.512 | No. of Aliphatic Rings | 7 |
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 | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 126.374 |
nHD | 9 | BPOL | 78.9045 |
QED | 0.164 |
Synth | 6.061 |
Natural Product Likeliness | 3.003 |
NR-PPAR-gamma | 0.033 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.116 |
HIA | 0.594 |
CACO-2 | -5.457 |
MDCK | 0.0000707 |
BBB | 0.124 |
PPB | 0.432186 |
VDSS | 0.194 |
FU | 0.136023 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.375 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.517 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.134 |
CL | 0.773 |
T12 | 0.624 |
hERG | 0.343 |
Ames | 0.062 |
ROA | 0.188 |
SkinSen | 0.892 |
Carcinogencity | 0.022 |
EI | 0.009 |
Respiratory | 0.986 |
NR-Aromatase | 0.729 |
Antiviral | Yes |
Prediction | 0.843799 |