Chemoinformaics analysis of Dihydrocoptisine
Molecular Weight | 339.415 | nRot | 1 |
Heavy Atom Molecular Weight | 316.231 | nRig | 21 |
Exact Molecular Weight | 339.17 | nRing | 5 |
Solubility: LogS | -7.153 | nHRing | 4 |
Solubility: LogP | 8.183 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 53.3422 |
nHD | 1 | BPOL | 29.3958 |
QED | 0.227 |
Synth | 4.435 |
Natural Product Likeliness | 3.141 |
NR-PPAR-gamma | 0.168 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.273 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.836 |
MDCK | 0.00000816 |
BBB | 0.736 |
PPB | 1.00336 |
VDSS | 1.771 |
FU | 0.0152221 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.375 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.591 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.305 |
CYP3a4-sub | 0.634 |
CL | 5.114 |
T12 | 0.008 |
hERG | 0.008 |
Ames | 0.012 |
ROA | 0.067 |
SkinSen | 0.037 |
Carcinogencity | 0.018 |
EI | 0.027 |
Respiratory | 0.97 |
NR-Aromatase | 0.542 |
Antiviral | No |
Prediction | 0.609656 |