Chemoinformaics analysis of 12-Bromo-19,20-dihydroakuammicine
Molecular Weight | 368.514 | nRot | 6 |
Heavy Atom Molecular Weight | 332.226 | nRig | 13 |
Exact Molecular Weight | 368.256 | nRing | 2 |
Solubility: LogS | -3.12 | nHRing | 1 |
Solubility: LogP | 4.157 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 63.0845 |
nHD | 3 | BPOL | 39.5875 |
QED | 0.628 |
Synth | 4.537 |
Natural Product Likeliness | 2.526 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.781 |
Pgp-sub | 0.04 |
HIA | 0.613 |
CACO-2 | -4.765 |
MDCK | 0.0000154 |
BBB | 0.125 |
PPB | 0.90143 |
VDSS | 1.912 |
FU | 0.0855475 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.795 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.62 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.099 |
CL | 6.985 |
T12 | 0.103 |
hERG | 0.016 |
Ames | 0.061 |
ROA | 0.016 |
SkinSen | 0.241 |
Carcinogencity | 0.186 |
EI | 0.011 |
Respiratory | 0.446 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.741774 |