Chemoinformaics analysis of Isocorynoxeine
Molecular Weight | 382.46 | nRot | 4 |
Heavy Atom Molecular Weight | 356.252 | nRig | 24 |
Exact Molecular Weight | 382.189 | nRing | 4 |
Solubility: LogS | -3.64 | nHRing | 3 |
Solubility: LogP | 2.602 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 59.4846 |
nHD | 1 | BPOL | 33.5714 |
QED | 0.375 |
Synth | 4.785 |
Natural Product Likeliness | 1.973 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.911 |
Pgp-sub | 0.107 |
HIA | 0.015 |
CACO-2 | -4.598 |
MDCK | 0.0000299 |
BBB | 0.99 |
PPB | 0.618922 |
VDSS | 1.136 |
FU | 0.3354 |
CYP1A2-inh | 0.097 |
CYP1A2-sub | 0.809 |
CYP2c19-inh | 0.51 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.534 |
CYP2c9-sub | 0.09 |
CYP2d6-inh | 0.877 |
CYP2d6-sub | 0.649 |
CYP3a4-inh | 0.934 |
CYP3a4-sub | 0.919 |
CL | 6.376 |
T12 | 0.248 |
hERG | 0.601 |
Ames | 0.208 |
ROA | 0.892 |
SkinSen | 0.574 |
Carcinogencity | 0.946 |
EI | 0.01 |
Respiratory | 0.959 |
NR-Aromatase | 0.361 |
Antiviral | No |
Prediction | 0.625157 |