Chemoinformaics analysis of Arvenin III
Molecular Weight | 678.816 | nRot | 7 |
Heavy Atom Molecular Weight | 624.384 | nRig | 30 |
Exact Molecular Weight | 678.362 | nRing | 5 |
Solubility: LogS | -2.736 | nHRing | 1 |
Solubility: LogP | 0.866 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 105.751 |
nHD | 7 | BPOL | 60.2492 |
QED | 0.147 |
Synth | 5.786 |
Natural Product Likeliness | 2.891 |
NR-PPAR-gamma | 0.387 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.174 |
Pgp-sub | 0.262 |
HIA | 0.926 |
CACO-2 | -5.301 |
MDCK | 0.000139963 |
BBB | 0.156 |
PPB | 0.636852 |
VDSS | 0.437 |
FU | 0.210825 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.337 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.734 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.183 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.125 |
CL | 1.484 |
T12 | 0.197 |
hERG | 0.001 |
Ames | 0.1 |
ROA | 0.95 |
SkinSen | 0.004 |
Carcinogencity | 0.805 |
EI | 0.004 |
Respiratory | 0.842 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.870493 |