Chemoinformaics analysis of SCOPOLETIN
Molecular Weight | 192.17 | nRot | 1 |
Heavy Atom Molecular Weight | 184.106 | nRig | 12 |
Exact Molecular Weight | 192.042 | nRing | 2 |
Solubility: LogS | -2.154 | nHRing | 1 |
Solubility: LogP | 1.191 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 25.2423 |
nHD | 1 | BPOL | 12.3657 |
QED | 0.695 |
Synth | 2.052 |
Natural Product Likeliness | 1.082 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.945 |
HIA | 0.009 |
CACO-2 | -4.725 |
MDCK | 0.0000163 |
BBB | 0.157 |
PPB | 0.836176 |
VDSS | 0.689 |
FU | 0.193869 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.181 |
CYP2c19-sub | 0.078 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.487 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.305 |
CYP3a4-sub | 0.292 |
CL | 13.312 |
T12 | 0.85 |
hERG | 0.09 |
Ames | 0.06 |
ROA | 0.069 |
SkinSen | 0.555 |
Carcinogencity | 0.595 |
EI | 0.978 |
Respiratory | 0.233 |
NR-Aromatase | 0.068 |
Antiviral | No |
Prediction | 0.76216 |