Chemoinformaics analysis of Dihydroteugin
Molecular Weight | 376.405 | nRot | 1 |
Heavy Atom Molecular Weight | 352.213 | nRig | 27 |
Exact Molecular Weight | 376.152 | nRing | 5 |
Solubility: LogS | -3.96 | nHRing | 3 |
Solubility: LogP | 1.313 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 55.017 |
nHD | 2 | BPOL | 31.021 |
QED | 0.717 |
Synth | 5.828 |
Natural Product Likeliness | 3.445 |
NR-PPAR-gamma | 0.754 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.15 |
Pgp-sub | 0.993 |
HIA | 0.01 |
CACO-2 | -5.336 |
MDCK | 0.000056 |
BBB | 0.745 |
PPB | 0.656255 |
VDSS | 0.956 |
FU | 0.364524 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.522 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.504 |
CYP3a4-sub | 0.276 |
CL | 7.091 |
T12 | 0.48 |
hERG | 0.202 |
Ames | 0.062 |
ROA | 0.951 |
SkinSen | 0.173 |
Carcinogencity | 0.56 |
EI | 0.283 |
Respiratory | 0.969 |
NR-Aromatase | 0.531 |
Antiviral | No |
Prediction | 0.56835 |