Chemoinformaics analysis of (2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-[3-HYDROXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYNAPHTHALEN-1-YL]OXYOXANE-3,4,5-TRIOL
Molecular Weight | 500.453 | nRot | 6 |
Heavy Atom Molecular Weight | 472.229 | nRig | 7 |
Exact Molecular Weight | 500.153 | nRing | 4 |
Solubility: LogS | -3.03 | nHRing | 2 |
Solubility: LogP | -1.586 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 13 | No. of Arom Bond | 11 |
nHA | 13 | APOL | 65.8362 |
nHD | 9 | BPOL | 35.0338 |
QED | 0.356 |
Synth | 3.126 |
Natural Product Likeliness | -0.841 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.757 |
HIA | 0.923 |
CACO-2 | -5.995 |
MDCK | 0.0000134 |
BBB | 0.193 |
PPB | 0.127797 |
VDSS | 0.574 |
FU | 0.716718 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.074 |
CL | 9.134 |
T12 | 0.906 |
hERG | 0.005 |
Ames | 0.026 |
ROA | 0.027 |
SkinSen | 0.268 |
Carcinogencity | 0.111 |
EI | 0.068 |
Respiratory | 0.023 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.785027 |