Chemoinformaics analysis of 2-[(2S,3E,4S)-3-Ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid
Molecular Weight | 404.368 | nRot | 6 |
Heavy Atom Molecular Weight | 380.176 | nRig | 15 |
Exact Molecular Weight | 404.132 | nRing | 2 |
Solubility: LogS | -0.923 | nHRing | 2 |
Solubility: LogP | -0.519 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 53.215 |
nHD | 5 | BPOL | 32.757 |
QED | 0.251 |
Synth | 4.621 |
Natural Product Likeliness | 2.472 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.984 |
HIA | 0.862 |
CACO-2 | -5.902 |
MDCK | 0.000135742 |
BBB | 0.326 |
PPB | 0.309425 |
VDSS | 0.279 |
FU | 0.445892 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.039 |
CL | 1.87 |
T12 | 0.894 |
hERG | 0.006 |
Ames | 0.941 |
ROA | 0.653 |
SkinSen | 0.461 |
Carcinogencity | 0.911 |
EI | 0.03 |
Respiratory | 0.97 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.666245 |