Chemoinformaics analysis of Hydroquinidine
Molecular Weight | 326.44 | nRot | 4 |
Heavy Atom Molecular Weight | 300.232 | nRig | 20 |
Exact Molecular Weight | 326.199 | nRing | 5 |
Solubility: LogS | -2.963 | nHRing | 4 |
Solubility: LogP | 3.038 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 54.5406 |
nHD | 1 | BPOL | 30.6694 |
QED | 0.935 |
Synth | 4.374 |
Natural Product Likeliness | 0.603 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.75 |
Pgp-sub | 0.975 |
HIA | 0.007 |
CACO-2 | -4.611 |
MDCK | 0.0000149 |
BBB | 0.851 |
PPB | 0.644369 |
VDSS | 3.453 |
FU | 0.289428 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.971 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.73 |
CL | 8.033 |
T12 | 0.243 |
hERG | 0.81 |
Ames | 0.236 |
ROA | 0.545 |
SkinSen | 0.077 |
Carcinogencity | 0.175 |
EI | 0.016 |
Respiratory | 0.973 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.672624 |