Chemoinformaics analysis of 2-methyl-6-methoxy-furano-benzoquinone
Molecular Weight | 192.17 | nRot | 1 |
Heavy Atom Molecular Weight | 184.106 | nRig | 12 |
Exact Molecular Weight | 192.042 | nRing | 2 |
Solubility: LogS | -2.914 | nHRing | 1 |
Solubility: LogP | 1.555 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 25.2423 |
nHD | 0 | BPOL | 13.2337 |
QED | 0.676 |
Synth | 2.826 |
Natural Product Likeliness | 1.705 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.405 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.588 |
MDCK | 0.0000221 |
BBB | 0.094 |
PPB | 0.822322 |
VDSS | 0.723 |
FU | 0.104157 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.733 |
CYP2c19-sub | 0.366 |
CYP2c9-inh | 0.415 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.246 |
CYP2d6-sub | 0.304 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.219 |
CL | 7.079 |
T12 | 0.749 |
hERG | 0.004 |
Ames | 0.81 |
ROA | 0.884 |
SkinSen | 0.401 |
Carcinogencity | 0.934 |
EI | 0.753 |
Respiratory | 0.84 |
NR-Aromatase | 0.376 |
Antiviral | No |
Prediction | 0.800883 |