Chemoinformaics analysis of Orthonitrophenyl-beta-D-fucopyranoside
Molecular Weight | 285.252 | nRot | 3 |
Heavy Atom Molecular Weight | 270.132 | nRig | 13 |
Exact Molecular Weight | 285.085 | nRing | 2 |
Solubility: LogS | -1.949 | nHRing | 1 |
Solubility: LogP | 0.894 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 36.7559 |
nHD | 3 | BPOL | 19.6861 |
QED | 0.519 |
Synth | 3.437 |
Natural Product Likeliness | 0.98 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.024 |
HIA | 0.042 |
CACO-2 | -5.379 |
MDCK | 0.0000984 |
BBB | 0.087 |
PPB | 0.803105 |
VDSS | 0.929 |
FU | 0.119578 |
CYP1A2-inh | 0.19 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.053 |
CL | 3.996 |
T12 | 0.686 |
hERG | 0.2 |
Ames | 0.178 |
ROA | 0.479 |
SkinSen | 0.693 |
Carcinogencity | 0.679 |
EI | 0.361 |
Respiratory | 0.332 |
NR-Aromatase | 0.062 |
Antiviral | Yes |
Prediction | 0.528711 |