Chemoinformaics analysis of Panaquinquecol 4
Molecular Weight | 274.36 | nRot | 8 |
Heavy Atom Molecular Weight | 252.184 | nRig | 9 |
Exact Molecular Weight | 274.157 | nRing | 2 |
Solubility: LogS | -4.426 | nHRing | 2 |
Solubility: LogP | 4.29 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 45.4654 |
nHD | 0 | BPOL | 26.4106 |
QED | 0.295 |
Synth | 4.284 |
Natural Product Likeliness | 1.775 |
NR-PPAR-gamma | 0.504 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.079 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.317 |
MDCK | 0.0000322 |
BBB | 0.01 |
PPB | 0.994452 |
VDSS | 2.54 |
FU | 0.0130198 |
CYP1A2-inh | 0.165 |
CYP1A2-sub | 0.756 |
CYP2c19-inh | 0.696 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.673 |
CYP2c9-sub | 0.379 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.278 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.102 |
CL | 3.756 |
T12 | 0.103 |
hERG | 0.003 |
Ames | 0.701 |
ROA | 0.227 |
SkinSen | 0.963 |
Carcinogencity | 0.417 |
EI | 0.987 |
Respiratory | 0.789 |
NR-Aromatase | 0.922 |
Antiviral | Yes |
Prediction | 0.715674 |