Chemoinformaics analysis of (2-hydroxyethyl)-1,4-naphthoquinone
Molecular Weight | 232.235 | nRot | 3 |
Heavy Atom Molecular Weight | 220.139 | nRig | 12 |
Exact Molecular Weight | 232.074 | nRing | 2 |
Solubility: LogS | -2.571 | nHRing | 0 |
Solubility: LogP | 1.831 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 32.9195 |
nHD | 1 | BPOL | 15.5105 |
QED | 0.627 |
Synth | 2.424 |
Natural Product Likeliness | 1.231 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.881 |
MDCK | 0.0000257 |
BBB | 0.042 |
PPB | 0.849679 |
VDSS | 0.648 |
FU | 0.0779566 |
CYP1A2-inh | 0.879 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.28 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.201 |
CYP2d6-sub | 0.355 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.146 |
CL | 11.113 |
T12 | 0.834 |
hERG | 0.049 |
Ames | 0.308 |
ROA | 0.566 |
SkinSen | 0.947 |
Carcinogencity | 0.436 |
EI | 0.894 |
Respiratory | 0.866 |
NR-Aromatase | 0.831 |
Antiviral | No |
Prediction | 0.673421 |