Chemoinformaics analysis of hyoscyamine
Molecular Weight | 289.375 | nRot | 4 |
Heavy Atom Molecular Weight | 266.191 | nRig | 16 |
Exact Molecular Weight | 289.168 | nRing | 3 |
Solubility: LogS | -2.033 | nHRing | 2 |
Solubility: LogP | 1.877 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 47.2322 |
nHD | 1 | BPOL | 27.3878 |
QED | 0.861 |
Synth | 3.937 |
Natural Product Likeliness | 0.794 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.061 |
HIA | 0.036 |
CACO-2 | -4.885 |
MDCK | 0.0000503 |
BBB | 0.263 |
PPB | 0.296838 |
VDSS | 2.461 |
FU | 0.762451 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.137 |
CYP2d6-inh | 0.834 |
CYP2d6-sub | 0.766 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.775 |
CL | 10.3 |
T12 | 0.215 |
hERG | 0.61 |
Ames | 0.037 |
ROA | 0.05 |
SkinSen | 0.331 |
Carcinogencity | 0.086 |
EI | 0.01 |
Respiratory | 0.74 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.772464 |