Chemoinformaics analysis of Abrectorin
Molecular Weight | 314.293 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -3.93 | nHRing | 1 |
Solubility: LogP | 3.11 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 42.5371 |
nHD | 2 | BPOL | 20.1209 |
QED | 0.772 |
Synth | 2.233 |
Natural Product Likeliness | 0.844 |
NR-PPAR-gamma | 0.507 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.835 |
HIA | 0.024 |
CACO-2 | -4.818 |
MDCK | 0.0000169 |
BBB | 0.016 |
PPB | 0.930487 |
VDSS | 0.615 |
FU | 0.0957255 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.608 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.454 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.765 |
CYP3a4-sub | 0.325 |
CL | 6.967 |
T12 | 0.75 |
hERG | 0.033 |
Ames | 0.489 |
ROA | 0.063 |
SkinSen | 0.831 |
Carcinogencity | 0.1 |
EI | 0.907 |
Respiratory | 0.635 |
NR-Aromatase | 0.872 |
Antiviral | Yes |
Prediction | 0.861007 |