Chemoinformaics analysis of METHYL (4S,5Z,6S)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(3,4-DIHYDROXYPHENYL)ETHOXY]-2-OXOETHYL]-5-METHOXYCARBONYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4H-PYRAN-3-YLIDENE]ETHOXY]-2-OXOETHYL]-5-(2-HYDROXYETHYLIDENE)-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4H-PYRAN-3-CARBOXYLATE
Molecular Weight | 958.869 | nRot | 18 |
Heavy Atom Molecular Weight | 904.437 | nRig | 36 |
Exact Molecular Weight | 958.295 | nRing | 5 |
Solubility: LogS | -0.743 | nHRing | 4 |
Solubility: LogP | -1.227 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 121 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 1 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 25 | No. of Arom Bond | 6 |
nHA | 25 | APOL | 126.197 |
nHD | 11 | BPOL | 75.0052 |
QED | 0.029 |
Synth | 6.22 |
Natural Product Likeliness | 1.184 |
NR-PPAR-gamma | 0.052 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.998 |
HIA | 0.997 |
CACO-2 | -6.254 |
MDCK | 0.000330082 |
BBB | 0.448 |
PPB | 0.516823 |
VDSS | 0.317 |
FU | 0.370265 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.047 |
CL | 1.159 |
T12 | 0.544 |
hERG | 0.002 |
Ames | 0.552 |
ROA | 0.243 |
SkinSen | 0.005 |
Carcinogencity | 0.974 |
EI | 0.003 |
Respiratory | 0.648 |
NR-Aromatase | 0.06 |
Antiviral | Yes |
Prediction | 0.627317 |