Chemoinformaics analysis of [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-HYDROXY-6-[(2R,3S,4S,6R)-4-HYDROXY-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-HYDROXY-10,13-DIMETHYL-17-(5-OXO-2H-FURAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]-2-METHYLOXAN-3-YL]OXY-2-METHYLOXAN-3-YL]OXY-2-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-4-YL] ACETATE
Molecular Weight | 969.128 | nRot | 11 |
Heavy Atom Molecular Weight | 892.52 | nRig | 50 |
Exact Molecular Weight | 968.498 | nRing | 9 |
Solubility: LogS | -3.25 | nHRing | 5 |
Solubility: LogP | 2.207 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 49 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 147.744 |
nHD | 7 | BPOL | 95.3397 |
QED | 0.117 |
Synth | 6.595 |
Natural Product Likeliness | 2.02 |
NR-PPAR-gamma | 0.666 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.291 |
Pgp-sub | 0.054 |
HIA | 0.657 |
CACO-2 | -5.901 |
MDCK | 0.000238764 |
BBB | 0.063 |
PPB | 0.898521 |
VDSS | 0.148 |
FU | 0.0902484 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.137 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.349 |
CL | 5.615 |
T12 | 0.02 |
hERG | 0.213 |
Ames | 0.103 |
ROA | 0.998 |
SkinSen | 0.011 |
Carcinogencity | 0.109 |
EI | 0.002 |
Respiratory | 0.302 |
NR-Aromatase | 0.804 |
Antiviral | Yes |
Prediction | 0.784999 |