Chemoinformaics analysis of Barlerin
Molecular Weight | 448.421 | nRot | 5 |
Heavy Atom Molecular Weight | 420.197 | nRig | 18 |
Exact Molecular Weight | 448.158 | nRing | 3 |
Solubility: LogS | -0.522 | nHRing | 2 |
Solubility: LogP | -1.084 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 60.0242 |
nHD | 5 | BPOL | 38.5058 |
QED | 0.28 |
Synth | 4.916 |
Natural Product Likeliness | 2.755 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.831 |
HIA | 0.989 |
CACO-2 | -6.053 |
MDCK | 0.000249847 |
BBB | 0.517 |
PPB | 0.199594 |
VDSS | 0.273 |
FU | 0.586151 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.413 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.074 |
CL | 1.622 |
T12 | 0.591 |
hERG | 0.01 |
Ames | 0.06 |
ROA | 0.774 |
SkinSen | 0.013 |
Carcinogencity | 0.933 |
EI | 0.007 |
Respiratory | 0.301 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.794979 |