Chemoinformaics analysis of Profisetinidins
Molecular Weight | 302.326 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 17 |
Exact Molecular Weight | 302.115 | nRing | 3 |
Solubility: LogS | -3.211 | nHRing | 1 |
Solubility: LogP | 2.311 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.4023 |
nHD | 4 | BPOL | 19.7937 |
QED | 0.608 |
Synth | 3.63 |
Natural Product Likeliness | 1.534 |
NR-PPAR-gamma | 0.479 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.959 |
MDCK | 0.00000668 |
BBB | 0.038 |
PPB | 0.973573 |
VDSS | 0.598 |
FU | 0.0212562 |
CYP1A2-inh | 0.163 |
CYP1A2-sub | 0.839 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.484 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.327 |
CYP2d6-sub | 0.51 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.39 |
CL | 17.205 |
T12 | 0.692 |
hERG | 0.016 |
Ames | 0.283 |
ROA | 0.457 |
SkinSen | 0.907 |
Carcinogencity | 0.339 |
EI | 0.818 |
Respiratory | 0.195 |
NR-Aromatase | 0.893 |
Antiviral | Yes |
Prediction | 0.781839 |