Chemoinformaics analysis of MELOCHINONE
Molecular Weight | 331.415 | nRot | 2 |
Heavy Atom Molecular Weight | 310.247 | nRig | 24 |
Exact Molecular Weight | 331.157 | nRing | 4 |
Solubility: LogS | -4.151 | nHRing | 1 |
Solubility: LogP | 4.781 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 2 | No. of Arom Bond | 17 |
nHA | 2 | APOL | 53.4467 |
nHD | 1 | BPOL | 24.2413 |
QED | 0.745 |
Synth | 2.604 |
Natural Product Likeliness | 0.689 |
NR-PPAR-gamma | 0.658 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.996 |
HIA | 0.004 |
CACO-2 | -5.152 |
MDCK | 0.0000144 |
BBB | 0.309 |
PPB | 0.980174 |
VDSS | 0.331 |
FU | 0.00819215 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.192 |
CYP2c9-inh | 0.879 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.685 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.623 |
CL | 1.737 |
T12 | 0.153 |
hERG | 0.759 |
Ames | 0.695 |
ROA | 0.933 |
SkinSen | 0.258 |
Carcinogencity | 0.517 |
EI | 0.013 |
Respiratory | 0.933 |
NR-Aromatase | 0.63 |
Antiviral | Yes |
Prediction | 0.764319 |