Chemoinformaics analysis of Hispiloscine
Molecular Weight | 421.493 | nRot | 4 |
Heavy Atom Molecular Weight | 394.277 | nRig | 26 |
Exact Molecular Weight | 421.189 | nRing | 5 |
Solubility: LogS | -4.292 | nHRing | 2 |
Solubility: LogP | 3.871 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 64.8634 |
nHD | 0 | BPOL | 36.6086 |
QED | 0.453 |
Synth | 3.393 |
Natural Product Likeliness | 0.772 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.976 |
Pgp-sub | 0.548 |
HIA | 0.004 |
CACO-2 | -5.013 |
MDCK | 0.0000476 |
BBB | 0.976 |
PPB | 0.786098 |
VDSS | 1.766 |
FU | 0.0861906 |
CYP1A2-inh | 0.272 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.968 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.422 |
CYP3a4-sub | 0.917 |
CL | 5.203 |
T12 | 0.226 |
hERG | 0.181 |
Ames | 0.725 |
ROA | 0.558 |
SkinSen | 0.869 |
Carcinogencity | 0.075 |
EI | 0.014 |
Respiratory | 0.927 |
NR-Aromatase | 0.476 |
Antiviral | Yes |
Prediction | 0.789012 |