Chemoinformaics analysis of Conimine
Molecular Weight | 328.544 | nRot | 1 |
Heavy Atom Molecular Weight | 292.256 | nRig | 24 |
Exact Molecular Weight | 328.288 | nRing | 5 |
Solubility: LogS | -3.393 | nHRing | 1 |
Solubility: LogP | 4.057 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 62.9445 |
nHD | 2 | BPOL | 37.2555 |
QED | 0.707 |
Synth | 5.182 |
Natural Product Likeliness | 2.773 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.023 |
CACO-2 | -4.974 |
MDCK | 0.00000182 |
BBB | 0.337 |
PPB | 0.569273 |
VDSS | 0.744 |
FU | 0.379913 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.238 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.953 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.613 |
CL | 13.307 |
T12 | 0.034 |
hERG | 0.199 |
Ames | 0.016 |
ROA | 0.411 |
SkinSen | 0.071 |
Carcinogencity | 0.172 |
EI | 0.005 |
Respiratory | 0.982 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.66169 |