Chemoinformaics analysis of anislactone B
Molecular Weight | 296.319 | nRot | 0 |
Heavy Atom Molecular Weight | 276.159 | nRig | 19 |
Exact Molecular Weight | 296.126 | nRing | 4 |
Solubility: LogS | -4.006 | nHRing | 2 |
Solubility: LogP | 1.026 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 43.1979 |
nHD | 2 | BPOL | 25.2721 |
QED | 0.618 |
Synth | 5.697 |
Natural Product Likeliness | 3.209 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.113 |
HIA | 0.012 |
CACO-2 | -5.682 |
MDCK | 0.0000902 |
BBB | 0.802 |
PPB | 0.219281 |
VDSS | 0.391 |
FU | 0.692264 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.644 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.037 |
CYP3a4-inh | 0.58 |
CYP3a4-sub | 0.855 |
CL | 2.796 |
T12 | 0.088 |
hERG | 0.013 |
Ames | 0.344 |
ROA | 0.059 |
SkinSen | 0.385 |
Carcinogencity | 0.998 |
EI | 0.046 |
Respiratory | 0.988 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.793267 |