Chemoinformaics analysis of Scopolamine
Molecular Weight | 303.358 | nRot | 4 |
Heavy Atom Molecular Weight | 282.19 | nRig | 18 |
Exact Molecular Weight | 303.147 | nRing | 4 |
Solubility: LogS | -2.596 | nHRing | 3 |
Solubility: LogP | 1.626 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 17 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 46.7007 |
nHD | 1 | BPOL | 27.1173 |
QED | 0.662 |
Synth | 4.64 |
Natural Product Likeliness | 1.361 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.016 |
HIA | 0.029 |
CACO-2 | -5.006 |
MDCK | 0.0000696 |
BBB | 0.187 |
PPB | 0.149437 |
VDSS | 2.244 |
FU | 0.815805 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.739 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.294 |
CYP2d6-sub | 0.72 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.756 |
CL | 16.851 |
T12 | 0.094 |
hERG | 0.215 |
Ames | 0.027 |
ROA | 0.519 |
SkinSen | 0.055 |
Carcinogencity | 0.071 |
EI | 0.007 |
Respiratory | 0.585 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.677316 |