Chemoinformaics analysis of SCOPARONE
Molecular Weight | 206.197 | nRot | 2 |
Heavy Atom Molecular Weight | 196.117 | nRig | 12 |
Exact Molecular Weight | 206.058 | nRing | 2 |
Solubility: LogS | -2.094 | nHRing | 1 |
Solubility: LogP | 1.38 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 28.2459 |
nHD | 0 | BPOL | 16.1081 |
QED | 0.703 |
Synth | 1.858 |
Natural Product Likeliness | 0.547 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0.128 |
HIA | 0.005 |
CACO-2 | -4.656 |
MDCK | 0.0000313 |
BBB | 0.498 |
PPB | 0.664831 |
VDSS | 0.882 |
FU | 0.256596 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.319 |
CYP2c19-sub | 0.624 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.855 |
CYP2d6-inh | 0.178 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.475 |
CL | 11.015 |
T12 | 0.814 |
hERG | 0.203 |
Ames | 0.117 |
ROA | 0.072 |
SkinSen | 0.322 |
Carcinogencity | 0.496 |
EI | 0.898 |
Respiratory | 0.069 |
NR-Aromatase | 0.182 |
Antiviral | No |
Prediction | 0.688709 |