Chemoinformaics analysis of 3-[(3S,5R,8R,9S,10S,13R,14S)-14-HYDROXY-3-[(2S,3R,4R,5R,6S)-3-HYDROXY-4-METHOXY-6-METHYL-5-[(2S,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]OXYOXAN-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 | 858.972 | nRot | 10 |
Heavy Atom Molecular Weight | 792.444 | nRig | 43 |
Exact Molecular Weight | 858.425 | nRing | 8 |
Solubility: LogS | -1.922 | nHRing | 4 |
Solubility: LogP | -0.799 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 126 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 128.584 |
nHD | 9 | BPOL | 80.9677 |
QED | 0.136 |
Synth | 6.176 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.535 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.172 |
Pgp-sub | 0.102 |
HIA | 0.999 |
CACO-2 | -6.247 |
MDCK | 0.000166504 |
BBB | 0.088 |
PPB | 0.868534 |
VDSS | 0.11 |
FU | 0.116361 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.023 |
CL | 0.466 |
T12 | 0.038 |
hERG | 0.113 |
Ames | 0.095 |
ROA | 0.98 |
SkinSen | 0.009 |
Carcinogencity | 0.038 |
EI | 0.002 |
Respiratory | 0.429 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.854443 |