Chemoinformaics analysis of 2-hydroxy-3-methoxy-1,4-naphthoquinone
Molecular Weight | 204.181 | nRot | 1 |
Heavy Atom Molecular Weight | 196.117 | nRig | 14 |
Exact Molecular Weight | 204.042 | nRing | 2 |
Solubility: LogS | -3.131 | nHRing | 0 |
Solubility: LogP | 0.988 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 26.9123 |
nHD | 1 | BPOL | 11.4977 |
QED | 0.497 |
Synth | 2.819 |
Natural Product Likeliness | 0.603 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.062 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.571 |
MDCK | 0.000033 |
BBB | 0.656 |
PPB | 0.792687 |
VDSS | 0.331 |
FU | 0.0931325 |
CYP1A2-inh | 0.751 |
CYP1A2-sub | 0.441 |
CYP2c19-inh | 0.13 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.21 |
CL | 2.496 |
T12 | 0.188 |
hERG | 0.011 |
Ames | 0.785 |
ROA | 0.158 |
SkinSen | 0.643 |
Carcinogencity | 0.114 |
EI | 0.714 |
Respiratory | 0.32 |
NR-Aromatase | 0.12 |
Antiviral | No |
Prediction | 0.654009 |