Chemoinformaics analysis of Scoparinol
Molecular Weight | 426.597 | nRot | 7 |
Heavy Atom Molecular Weight | 388.293 | nRig | 20 |
Exact Molecular Weight | 426.277 | nRing | 3 |
Solubility: LogS | -4.844 | nHRing | 0 |
Solubility: LogP | 4.464 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 73.6361 |
nHD | 2 | BPOL | 40.7259 |
QED | 0.458 |
Synth | 4.293 |
Natural Product Likeliness | 2.586 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.102 |
Pgp-sub | 0.002 |
HIA | 0.018 |
CACO-2 | -4.591 |
MDCK | 0.0000278 |
BBB | 0.875 |
PPB | 0.950464 |
VDSS | 0.42 |
FU | 0.0182906 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.216 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.606 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.147 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.888 |
CYP3a4-sub | 0.24 |
CL | 8.007 |
T12 | 0.628 |
hERG | 0.033 |
Ames | 0.008 |
ROA | 0.049 |
SkinSen | 0.949 |
Carcinogencity | 0.041 |
EI | 0.364 |
Respiratory | 0.188 |
NR-Aromatase | 0.169 |
Antiviral | Yes |
Prediction | 0.74292 |