Chemoinformaics analysis of Armefolin
Molecular Weight | 264.321 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 264.136 | nRing | 3 |
Solubility: LogS | -3.061 | nHRing | 1 |
Solubility: LogP | 1.006 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 2 | BPOL | 22.6681 |
QED | 0.393 |
Synth | 4.555 |
Natural Product Likeliness | 3.42 |
NR-PPAR-gamma | 0.551 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.838 |
HIA | 0.021 |
CACO-2 | -5.042 |
MDCK | 0.0000127 |
BBB | 0.182 |
PPB | 0.534937 |
VDSS | 1.657 |
FU | 0.37435 |
CYP1A2-inh | 0.113 |
CYP1A2-sub | 0.258 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.67 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.258 |
CL | 6.402 |
T12 | 0.305 |
hERG | 0.025 |
Ames | 0.679 |
ROA | 0.971 |
SkinSen | 0.803 |
Carcinogencity | 0.147 |
EI | 0.958 |
Respiratory | 0.972 |
NR-Aromatase | 0.748 |
Antiviral | Yes |
Prediction | 0.697706 |