Chemoinformaics analysis of 12-Chloro-19,20-dihydroakuammicine
Molecular Weight | 532.674 | nRot | 4 |
Heavy Atom Molecular Weight | 488.322 | nRig | 32 |
Exact Molecular Weight | 532.304 | nRing | 6 |
Solubility: LogS | -4.309 | nHRing | 2 |
Solubility: LogP | 2.853 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 85.8549 |
nHD | 2 | BPOL | 52.8211 |
QED | 0.491 |
Synth | 6.477 |
Natural Product Likeliness | 2.534 |
NR-PPAR-gamma | 0.239 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.903 |
Pgp-sub | 0.054 |
HIA | 0.413 |
CACO-2 | -5.168 |
MDCK | 0.0000217 |
BBB | 0.248 |
PPB | 0.964865 |
VDSS | 1.701 |
FU | 0.0295884 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.398 |
CYP3a4-inh | 0.21 |
CYP3a4-sub | 0.201 |
CL | 13.613 |
T12 | 0.081 |
hERG | 0.009 |
Ames | 0.039 |
ROA | 0.938 |
SkinSen | 0.014 |
Carcinogencity | 0.107 |
EI | 0.008 |
Respiratory | 0.978 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.716358 |