Chemoinformaics analysis of YAKUCHINONE
Molecular Weight | 312.409 | nRot | 9 |
Heavy Atom Molecular Weight | 288.217 | nRig | 13 |
Exact Molecular Weight | 312.173 | nRing | 2 |
Solubility: LogS | -4.017 | nHRing | 0 |
Solubility: LogP | 3.413 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 51.809 |
nHD | 1 | BPOL | 26.681 |
QED | 0.702 |
Synth | 1.86 |
Natural Product Likeliness | 0.73 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.018 |
HIA | 0.004 |
CACO-2 | -4.804 |
MDCK | 0.000016 |
BBB | 0.405 |
PPB | 0.978304 |
VDSS | 0.631 |
FU | 0.00778148 |
CYP1A2-inh | 0.94 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.951 |
CYP2c19-sub | 0.152 |
CYP2c9-inh | 0.823 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.837 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.736 |
CYP3a4-sub | 0.371 |
CL | 12.167 |
T12 | 0.926 |
hERG | 0.201 |
Ames | 0.092 |
ROA | 0.037 |
SkinSen | 0.789 |
Carcinogencity | 0.088 |
EI | 0.813 |
Respiratory | 0.35 |
NR-Aromatase | 0.172 |
Antiviral | Yes |
Prediction | 0.588856 |