Chemoinformaics analysis of 3-[(3R,5S,8R,9S,10S,13R,14S,17R)-14-HYDROXY-3-[(2R,4S,5S,6R)-4-HYDROXY-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-HYDROXY-5-[(2S,4S,5R,6R)-5-HYDROXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-6-METHYLOXAN-2-YL]OXY-10,13-DIMETHYL-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 | 953.173 | nRot | 12 |
Heavy Atom Molecular Weight | 872.533 | nRig | 49 |
Exact Molecular Weight | 952.54 | nRing | 9 |
Solubility: LogS | -4.663 | nHRing | 5 |
Solubility: LogP | 3.26 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 147 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 50 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 150.477 |
nHD | 4 | BPOL | 101.957 |
QED | 0.174 |
Synth | 6.614 |
Natural Product Likeliness | 1.908 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.986 |
Pgp-sub | 0.027 |
HIA | 0.034 |
CACO-2 | -5.24 |
MDCK | 0.000106708 |
BBB | 0.017 |
PPB | 0.947888 |
VDSS | 0.324 |
FU | 0.0551805 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.903 |
CL | 13.85 |
T12 | 0.006 |
hERG | 0.631 |
Ames | 0.082 |
ROA | 0.999 |
SkinSen | 0.048 |
Carcinogencity | 0.044 |
EI | 0.002 |
Respiratory | 0.799 |
NR-Aromatase | 0.691 |
Antiviral | Yes |
Prediction | 0.790075 |