Chemoinformaics analysis of (1S,4S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
Molecular Weight | 417.411 | nRot | 5 |
Heavy Atom Molecular Weight | 390.195 | nRig | 18 |
Exact Molecular Weight | 417.163 | nRing | 3 |
Solubility: LogS | -1.411 | nHRing | 2 |
Solubility: LogP | -1.156 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 57.1834 |
nHD | 6 | BPOL | 34.6006 |
QED | 0.255 |
Synth | 5.169 |
Natural Product Likeliness | 2.156 |
NR-PPAR-gamma | 0.363 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.997 |
HIA | 0.625 |
CACO-2 | -5.976 |
MDCK | 0.000115917 |
BBB | 0.221 |
PPB | 0.13 |
VDSS | 0.391 |
FU | 0.7302 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.169 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.039 |
CL | 1.127 |
T12 | 0.84 |
hERG | 0.036 |
Ames | 0.606 |
ROA | 0.554 |
SkinSen | 0.536 |
Carcinogencity | 0.576 |
EI | 0.027 |
Respiratory | 0.971 |
NR-Aromatase | 0.685 |
Antiviral | Yes |
Prediction | 0.663494 |