Chemoinformaics analysis of Arnifolin
Molecular Weight | 362.422 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 20 |
Exact Molecular Weight | 362.173 | nRing | 3 |
Solubility: LogS | -2.414 | nHRing | 1 |
Solubility: LogP | 0.923 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 55.5486 |
nHD | 1 | BPOL | 32.1594 |
QED | 0.597 |
Synth | 4.828 |
Natural Product Likeliness | 3.596 |
NR-PPAR-gamma | 0.827 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.078 |
Pgp-sub | 0.001 |
HIA | 0.534 |
CACO-2 | -4.824 |
MDCK | 0.0000128 |
BBB | 0.94 |
PPB | 0.601303 |
VDSS | 0.619 |
FU | 0.2984 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.478 |
CYP2c19-inh | 0.181 |
CYP2c19-sub | 0.68 |
CYP2c9-inh | 0.388 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.449 |
CL | 14.659 |
T12 | 0.638 |
hERG | 0.003 |
Ames | 0.01 |
ROA | 0.847 |
SkinSen | 0.123 |
Carcinogencity | 0.188 |
EI | 0.034 |
Respiratory | 0.735 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.622132 |