Chemoinformaics analysis of Conamine
Molecular Weight | 328.544 | nRot | 0 |
Heavy Atom Molecular Weight | 292.256 | nRig | 24 |
Exact Molecular Weight | 328.288 | nRing | 5 |
Solubility: LogS | -4.151 | nHRing | 1 |
Solubility: LogP | 3.942 | 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 | 1 | BPOL | 37.2555 |
QED | 0.675 |
Synth | 5.01 |
Natural Product Likeliness | 2.731 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.866 |
MDCK | 0.00000599 |
BBB | 0.718 |
PPB | 0.67688 |
VDSS | 0.964 |
FU | 0.281132 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.942 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.649 |
CL | 19.703 |
T12 | 0.039 |
hERG | 0.22 |
Ames | 0.027 |
ROA | 0.199 |
SkinSen | 0.033 |
Carcinogencity | 0.3 |
EI | 0.006 |
Respiratory | 0.976 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.716515 |