Chemoinformaics analysis of Aleurinin A
Molecular Weight | 865.618 | nRot | 3 |
Heavy Atom Molecular Weight | 838.402 | nRig | 54 |
Exact Molecular Weight | 865.097 | nRing | 8 |
Solubility: LogS | -2.139 | nHRing | 4 |
Solubility: LogP | 1.122 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 3 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 23 | No. of Arom Bond | 18 |
nHA | 24 | APOL | 101.009 |
nHD | 11 | BPOL | 44.1486 |
QED | 0.047 |
Synth | 5.206 |
Natural Product Likeliness | 1.419 |
NR-PPAR-gamma | 0.028 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.107 |
Pgp-sub | 0.02 |
HIA | 0.998 |
CACO-2 | -6.85 |
MDCK | 0.00000848 |
BBB | 0.002 |
PPB | 0.868103 |
VDSS | 0.56 |
FU | 0.227858 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.512 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.134 |
CL | 2.263 |
T12 | 0.817 |
hERG | 0.009 |
Ames | 0.807 |
ROA | 0.012 |
SkinSen | 0.82 |
Carcinogencity | 0.089 |
EI | 0.071 |
Respiratory | 0.019 |
NR-Aromatase | 0.768 |
Antiviral | Yes |
Prediction | 0.780557 |