Chemoinformaics analysis of Aposcopolamine
Molecular Weight | 285.343 | nRot | 3 |
Heavy Atom Molecular Weight | 266.191 | nRig | 19 |
Exact Molecular Weight | 285.137 | nRing | 4 |
Solubility: LogS | -3.266 | nHRing | 3 |
Solubility: LogP | 2.527 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 3 |
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 | 19 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.5651 |
nHD | 0 | BPOL | 25.1109 |
QED | 0.483 |
Synth | 4.64 |
Natural Product Likeliness | 1.533 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.057 |
CACO-2 | -4.932 |
MDCK | 0.0000151 |
BBB | 0.804 |
PPB | 0.30182 |
VDSS | 3.827 |
FU | 0.544191 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.613 |
CYP2c9-inh | 0.17 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.939 |
CYP2d6-sub | 0.733 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.708 |
CL | 15.298 |
T12 | 0.088 |
hERG | 0.621 |
Ames | 0.042 |
ROA | 0.824 |
SkinSen | 0.075 |
Carcinogencity | 0.104 |
EI | 0.008 |
Respiratory | 0.562 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.691655 |