Chemoinformaics analysis of Anolignan C
Molecular Weight | 284.355 | nRot | 2 |
Heavy Atom Molecular Weight | 264.195 | nRig | 17 |
Exact Molecular Weight | 284.141 | nRing | 3 |
Solubility: LogS | -3.593 | nHRing | 1 |
Solubility: LogP | 3.575 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 45.8019 |
nHD | 2 | BPOL | 21.8001 |
QED | 0.869 |
Synth | 3.269 |
Natural Product Likeliness | 1.047 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.639 |
MDCK | 0.00000952 |
BBB | 0.099 |
PPB | 0.952785 |
VDSS | 1.313 |
FU | 0.0230309 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.334 |
CYP2c19-inh | 0.896 |
CYP2c19-sub | 0.498 |
CYP2c9-inh | 0.754 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.649 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.677 |
CYP3a4-sub | 0.38 |
CL | 14.124 |
T12 | 0.187 |
hERG | 0.019 |
Ames | 0.235 |
ROA | 0.601 |
SkinSen | 0.212 |
Carcinogencity | 0.452 |
EI | 0.777 |
Respiratory | 0.237 |
NR-Aromatase | 0.232 |
Antiviral | No |
Prediction | 0.693499 |