Chemoinformaics analysis of 2-Methoxy-1,4-naphthoquinone
Molecular Weight | 188.182 | nRot | 1 |
Heavy Atom Molecular Weight | 180.118 | nRig | 13 |
Exact Molecular Weight | 188.047 | nRing | 2 |
Solubility: LogS | -3.035 | nHRing | 0 |
Solubility: LogP | 1.595 | 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 | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 26.1103 |
nHD | 0 | BPOL | 11.4977 |
QED | 0.672 |
Synth | 2.012 |
Natural Product Likeliness | 1.309 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.094 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.468 |
MDCK | 0.0000248 |
BBB | 0.304 |
PPB | 0.906909 |
VDSS | 0.611 |
FU | 0.0195456 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.889 |
CYP2c19-sub | 0.196 |
CYP2c9-inh | 0.673 |
CYP2c9-sub | 0.714 |
CYP2d6-inh | 0.736 |
CYP2d6-sub | 0.333 |
CYP3a4-inh | 0.343 |
CYP3a4-sub | 0.195 |
CL | 5.16 |
T12 | 0.609 |
hERG | 0.017 |
Ames | 0.904 |
ROA | 0.912 |
SkinSen | 0.877 |
Carcinogencity | 0.889 |
EI | 0.979 |
Respiratory | 0.414 |
NR-Aromatase | 0.143 |
Antiviral | No |
Prediction | 0.625772 |