Chemoinformaics analysis of 7-Oxohinokinin
Molecular Weight | 368.341 | nRot | 4 |
Heavy Atom Molecular Weight | 352.213 | nRig | 27 |
Exact Molecular Weight | 368.09 | nRing | 5 |
Solubility: LogS | -5.019 | nHRing | 3 |
Solubility: LogP | 3.3 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 49.6827 |
nHD | 0 | BPOL | 26.4673 |
QED | 0.466 |
Synth | 3.332 |
Natural Product Likeliness | 0.664 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.938 |
MDCK | 0.0000525 |
BBB | 0.42 |
PPB | 0.984616 |
VDSS | 0.736 |
FU | 0.0447903 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.979 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.913 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.975 |
CYP2d6-sub | 0.815 |
CYP3a4-inh | 0.975 |
CYP3a4-sub | 0.334 |
CL | 14.894 |
T12 | 0.204 |
hERG | 0.128 |
Ames | 0.175 |
ROA | 0.168 |
SkinSen | 0.206 |
Carcinogencity | 0.812 |
EI | 0.24 |
Respiratory | 0.045 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.61027 |