Chemoinformaics analysis of Scopadulin
Molecular Weight | 440.58 | nRot | 3 |
Heavy Atom Molecular Weight | 404.292 | nRig | 27 |
Exact Molecular Weight | 440.256 | nRing | 5 |
Solubility: LogS | -4.84 | nHRing | 0 |
Solubility: LogP | 4.14 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 73.1045 |
nHD | 2 | BPOL | 39.5875 |
QED | 0.641 |
Synth | 5.61 |
Natural Product Likeliness | 2.432 |
NR-PPAR-gamma | 0.959 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.113 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.154 |
MDCK | 0.0000185 |
BBB | 0.056 |
PPB | 0.990132 |
VDSS | 0.659 |
FU | 0.0219547 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.66 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.196 |
CL | 2.502 |
T12 | 0.239 |
hERG | 0.01 |
Ames | 0.006 |
ROA | 0.078 |
SkinSen | 0.16 |
Carcinogencity | 0.054 |
EI | 0.069 |
Respiratory | 0.081 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.947112 |