Chemoinformaics analysis of DUSTANIN
Molecular Weight | 444.744 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 25 |
Exact Molecular Weight | 444.397 | nRing | 5 |
Solubility: LogS | -4.378 | nHRing | 0 |
Solubility: LogP | 6.428 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 86.3772 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.448 |
Synth | 4.877 |
Natural Product Likeliness | 2.891 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.209 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.935 |
MDCK | 0.00000759 |
BBB | 0.908 |
PPB | 0.986884 |
VDSS | 1.279 |
FU | 0.0226778 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.44 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.651 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.556 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.277 |
CL | 10.712 |
T12 | 0.02 |
hERG | 0.012 |
Ames | 0.017 |
ROA | 0.059 |
SkinSen | 0.234 |
Carcinogencity | 0.008 |
EI | 0.194 |
Respiratory | 0.865 |
NR-Aromatase | 0.509 |
Antiviral | No |
Prediction | 0.8923 |