Chemoinformaics analysis of ATROPAMINE
Molecular Weight | 271.36 | nRot | 3 |
Heavy Atom Molecular Weight | 250.192 | nRig | 17 |
Exact Molecular Weight | 271.157 | nRing | 3 |
Solubility: LogS | -2.715 | nHRing | 2 |
Solubility: LogP | 2.906 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 45.0967 |
nHD | 0 | BPOL | 25.3813 |
QED | 0.625 |
Synth | 3.859 |
Natural Product Likeliness | 0.947 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0.007 |
HIA | 0.014 |
CACO-2 | -4.807 |
MDCK | 0.000021 |
BBB | 0.964 |
PPB | 0.496637 |
VDSS | 6.632 |
FU | 0.347384 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.182 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.978 |
CYP2d6-sub | 0.784 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.743 |
CL | 10.689 |
T12 | 0.313 |
hERG | 0.925 |
Ames | 0.044 |
ROA | 0.426 |
SkinSen | 0.447 |
Carcinogencity | 0.135 |
EI | 0.011 |
Respiratory | 0.521 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.569857 |