Chemoinformaics analysis of Arvenin I
Molecular Weight | 720.853 | nRot | 8 |
Heavy Atom Molecular Weight | 664.405 | nRig | 31 |
Exact Molecular Weight | 720.372 | nRing | 5 |
Solubility: LogS | -3.123 | nHRing | 1 |
Solubility: LogP | 1.64 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 111.226 |
nHD | 6 | BPOL | 64.8596 |
QED | 0.119 |
Synth | 5.864 |
Natural Product Likeliness | 2.87 |
NR-PPAR-gamma | 0.649 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.976 |
Pgp-sub | 0.4 |
HIA | 0.961 |
CACO-2 | -5.374 |
MDCK | 0.000108639 |
BBB | 0.176 |
PPB | 0.686149 |
VDSS | 0.476 |
FU | 0.202635 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.722 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.458 |
CYP3a4-sub | 0.199 |
CL | 1.696 |
T12 | 0.161 |
hERG | 0.001 |
Ames | 0.082 |
ROA | 0.942 |
SkinSen | 0.003 |
Carcinogencity | 0.883 |
EI | 0.004 |
Respiratory | 0.931 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.859239 |