Chemoinformaics analysis of ARACHIN
Molecular Weight | 349.434 | nRot | 3 |
Heavy Atom Molecular Weight | 326.25 | nRig | 23 |
Exact Molecular Weight | 349.179 | nRing | 4 |
Solubility: LogS | -5.111 | nHRing | 2 |
Solubility: LogP | 4.987 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 16 |
No. of Oxygen atom | 2 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 55.3102 |
nHD | 1 | BPOL | 28.7998 |
QED | 0.76 |
Synth | 2.728 |
Natural Product Likeliness | -0.66 |
NR-PPAR-gamma | 0.923 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.957 |
Pgp-sub | 0.067 |
HIA | 0.003 |
CACO-2 | -4.648 |
MDCK | 0.0000159 |
BBB | 0.081 |
PPB | 0.989432 |
VDSS | 0.663 |
FU | 0.0101822 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.918 |
CYP2c19-inh | 0.662 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.384 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.672 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.835 |
CYP3a4-sub | 0.773 |
CL | 4.007 |
T12 | 0.187 |
hERG | 0.137 |
Ames | 0.574 |
ROA | 0.139 |
SkinSen | 0.442 |
Carcinogencity | 0.828 |
EI | 0.119 |
Respiratory | 0.861 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.798555 |