Chemoinformaics analysis of avenacine a
Molecular Weight | 1094.26 | nRot | 13 |
Heavy Atom Molecular Weight | 1010.59 | nRig | 54 |
Exact Molecular Weight | 1093.55 | nRing | 10 |
Solubility: LogS | -2.53 | nHRing | 4 |
Solubility: LogP | -0.18 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 160 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 1 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 83 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 55 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 21 | No. of Arom Bond | 6 |
nHA | 22 | APOL | 165.136 |
nHD | 12 | BPOL | 99.4602 |
QED | 0.051 |
Synth | 7.436 |
Natural Product Likeliness | 1.946 |
NR-PPAR-gamma | 0.969 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.881 |
Pgp-sub | 0.03 |
HIA | 0.998 |
CACO-2 | -5.985 |
MDCK | 0.000170201 |
BBB | 0.116 |
PPB | 0.378104 |
VDSS | 0.367 |
FU | 0.284045 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.134 |
CYP3a4-sub | 0.034 |
CL | 0.618 |
T12 | 0.036 |
hERG | 0.031 |
Ames | 0.09 |
ROA | 0.508 |
SkinSen | 0.01 |
Carcinogencity | 0.023 |
EI | 0.002 |
Respiratory | 0.373 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.891755 |