Chemoinformaics analysis of 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-HYDROXY-10,13-DIMETHYL-3-[(2R,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]OXY-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2H-FURAN-5-ONE
Molecular Weight | 698.803 | nRot | 7 |
Heavy Atom Molecular Weight | 644.371 | nRig | 37 |
Exact Molecular Weight | 698.351 | nRing | 7 |
Solubility: LogS | -2.074 | nHRing | 3 |
Solubility: LogP | -0.726 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | 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 | 105.685 |
nHD | 8 | BPOL | 63.7212 |
QED | 0.174 |
Synth | 5.649 |
Natural Product Likeliness | 2.225 |
NR-PPAR-gamma | 0.449 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.052 |
HIA | 0.995 |
CACO-2 | -6.115 |
MDCK | 0.000104277 |
BBB | 0.122 |
PPB | 0.905975 |
VDSS | 0.319 |
FU | 0.100553 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.159 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.026 |
CL | 0.806 |
T12 | 0.093 |
hERG | 0.085 |
Ames | 0.106 |
ROA | 0.965 |
SkinSen | 0.021 |
Carcinogencity | 0.056 |
EI | 0.003 |
Respiratory | 0.53 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.843064 |