Chemoinformaics analysis of Conquinamine
Molecular Weight | 312.413 | nRot | 2 |
Heavy Atom Molecular Weight | 288.221 | nRig | 24 |
Exact Molecular Weight | 312.184 | nRing | 6 |
Solubility: LogS | -3.945 | nHRing | 5 |
Solubility: LogP | 2.968 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 51.537 |
nHD | 2 | BPOL | 28.093 |
QED | 0.823 |
Synth | 5.381 |
Natural Product Likeliness | 1.939 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.936 |
HIA | 0.071 |
CACO-2 | -4.887 |
MDCK | 0.0000218 |
BBB | 0.989 |
PPB | 0.678825 |
VDSS | 2.411 |
FU | 0.366927 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.444 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.136 |
CYP2d6-sub | 0.802 |
CYP3a4-inh | 0.773 |
CYP3a4-sub | 0.89 |
CL | 6.803 |
T12 | 0.318 |
hERG | 0.068 |
Ames | 0.046 |
ROA | 0.428 |
SkinSen | 0.158 |
Carcinogencity | 0.88 |
EI | 0.015 |
Respiratory | 0.918 |
NR-Aromatase | 0.176 |
Antiviral | No |
Prediction | 0.710179 |