Chemoinformaics analysis of
gaboroquinone A
Molecular Weight | 450.399 | nRot | 4 |
Heavy Atom Molecular Weight | 432.255 | nRig | 24 |
Exact Molecular Weight | 450.095 | nRing | 4 |
Solubility: LogS | -5.039 | nHRing | 0 |
Solubility: LogP | 4.968 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 59.3003 |
nHD | 5 | BPOL | 22.3977 |
QED | 0.117 |
Synth | 3.244 |
Natural Product Likeliness | 1.361 |
NR-PPAR-gamma | 0.266 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.001 |
HIA | 0.91 |
CACO-2 | -5.923 |
MDCK | 0.0000046 |
BBB | 0 |
PPB | 0.951201 |
VDSS | 0.451 |
FU | 0.0719555 |
CYP1A2-inh | 0.729 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.677 |
CYP2c9-sub | 0.57 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.047 |
CL | 1.96 |
T12 | 0.367 |
hERG | 0.012 |
Ames | 0.445 |
ROA | 0.016 |
SkinSen | 0.715 |
Carcinogencity | 0.026 |
EI | 0.93 |
Respiratory | 0.142 |
NR-Aromatase | 0.148 |
Antiviral | Yes |
Prediction | 0.744198 |