Chemoinformaics analysis of DIFFUTIN
Molecular Weight | 464.467 | nRot | 6 |
Heavy Atom Molecular Weight | 436.243 | nRig | 23 |
Exact Molecular Weight | 464.168 | nRing | 4 |
Solubility: LogS | -3.472 | nHRing | 2 |
Solubility: LogP | 0.897 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 65.1002 |
nHD | 5 | BPOL | 36.7698 |
QED | 0.413 |
Synth | 4.032 |
Natural Product Likeliness | 1.863 |
NR-PPAR-gamma | 0.505 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.984 |
HIA | 0.647 |
CACO-2 | -6.323 |
MDCK | 0.0000513 |
BBB | 0.443 |
PPB | 0.807211 |
VDSS | 0.659 |
FU | 0.133614 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.383 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.82 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.812 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.182 |
CL | 7.547 |
T12 | 0.48 |
hERG | 0.07 |
Ames | 0.486 |
ROA | 0.109 |
SkinSen | 0.071 |
Carcinogencity | 0.402 |
EI | 0.007 |
Respiratory | 0.131 |
NR-Aromatase | 0.705 |
Antiviral | Yes |
Prediction | 0.818187 |