Chemoinformaics analysis of (S)-Scoulerine
Molecular Weight | 327.38 | nRot | 2 |
Heavy Atom Molecular Weight | 306.212 | nRig | 21 |
Exact Molecular Weight | 327.147 | nRing | 4 |
Solubility: LogS | -1.645 | nHRing | 2 |
Solubility: LogP | 2.129 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.0407 |
nHD | 2 | BPOL | 26.2493 |
QED | 0.888 |
Synth | 2.994 |
Natural Product Likeliness | 1.261 |
NR-PPAR-gamma | 0.121 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.188 |
Pgp-sub | 0.106 |
HIA | 0.011 |
CACO-2 | -4.991 |
MDCK | 0.0000189 |
BBB | 0.965 |
PPB | 0.941401 |
VDSS | 0.968 |
FU | 0.0781916 |
CYP1A2-inh | 0.333 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.161 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.435 |
CYP2d6-inh | 0.763 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.888 |
CL | 17.575 |
T12 | 0.854 |
hERG | 0.083 |
Ames | 0.241 |
ROA | 0.379 |
SkinSen | 0.882 |
Carcinogencity | 0.152 |
EI | 0.027 |
Respiratory | 0.854 |
NR-Aromatase | 0.513 |
Antiviral | Yes |
Prediction | 0.781336 |