Chemoinformaics analysis of HINOKITIOL
Molecular Weight | 164.204 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -2.014 | nHRing | 0 |
Solubility: LogP | 1.919 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 7 |
No. of Oxygen atom | 2 | No. of Arom Bond | 7 |
nHA | 2 | APOL | 26.3055 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.688 |
Synth | 1.975 |
Natural Product Likeliness | 0.512 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.01 |
HIA | 0.003 |
CACO-2 | -4.443 |
MDCK | 0.0000242 |
BBB | 0.713 |
PPB | 0.845892 |
VDSS | 0.645 |
FU | 0.152635 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.534 |
CYP2c19-sub | 0.561 |
CYP2c9-inh | 0.359 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.586 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.147 |
CYP3a4-sub | 0.329 |
CL | 3.566 |
T12 | 0.672 |
hERG | 0.016 |
Ames | 0.198 |
ROA | 0.268 |
SkinSen | 0.452 |
Carcinogencity | 0.225 |
EI | 0.985 |
Respiratory | 0.637 |
NR-Aromatase | 0.176 |
Antiviral | No |
Prediction | 0.880362 |