Chemoinformaics analysis of 2-hydroxy-1,4-naphthoquinone
Molecular Weight | 174.155 | nRot | 0 |
Heavy Atom Molecular Weight | 168.107 | nRig | 14 |
Exact Molecular Weight | 174.032 | nRing | 2 |
Solubility: LogS | -3.604 | nHRing | 0 |
Solubility: LogP | 0.959 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 23.1068 |
nHD | 1 | BPOL | 7.75524 |
QED | 0.436 |
Synth | 2.133 |
Natural Product Likeliness | 0.497 |
NR-PPAR-gamma | 0.494 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.073 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.527 |
MDCK | 0.0000296 |
BBB | 0.724 |
PPB | 0.722612 |
VDSS | 0.405 |
FU | 0.200046 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.355 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.237 |
CYP2c9-sub | 0.383 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.162 |
CL | 6.788 |
T12 | 0.339 |
hERG | 0.033 |
Ames | 0.804 |
ROA | 0.335 |
SkinSen | 0.843 |
Carcinogencity | 0.621 |
EI | 0.987 |
Respiratory | 0.497 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.810191 |