Chemoinformaics analysis of TORACHRYSONE
Molecular Weight | 246.262 | nRot | 2 |
Heavy Atom Molecular Weight | 232.15 | nRig | 12 |
Exact Molecular Weight | 246.089 | nRing | 2 |
Solubility: LogS | -3.511 | nHRing | 0 |
Solubility: LogP | 3.389 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 35.9231 |
nHD | 2 | BPOL | 16.6489 |
QED | 0.799 |
Synth | 2.333 |
Natural Product Likeliness | 1.209 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.003 |
HIA | 0.014 |
CACO-2 | -4.885 |
MDCK | 0.0000112 |
BBB | 0.027 |
PPB | 0.975654 |
VDSS | 0.626 |
FU | 0.0326052 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.14 |
CYP2c9-inh | 0.603 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.66 |
CYP2d6-sub | 0.683 |
CYP3a4-inh | 0.432 |
CYP3a4-sub | 0.193 |
CL | 7.962 |
T12 | 0.655 |
hERG | 0.021 |
Ames | 0.574 |
ROA | 0.308 |
SkinSen | 0.883 |
Carcinogencity | 0.094 |
EI | 0.975 |
Respiratory | 0.893 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.670588 |