Chemoinformaics analysis of Canadine methohyroxide
Molecular Weight | 371.433 | nRot | 2 |
Heavy Atom Molecular Weight | 346.233 | nRig | 25 |
Exact Molecular Weight | 371.173 | nRing | 5 |
Solubility: LogS | -1.007 | nHRing | 3 |
Solubility: LogP | 1.025 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 56.8498 |
nHD | 0 | BPOL | 33.4362 |
QED | 0.776 |
Synth | 3.711 |
Natural Product Likeliness | 1.735 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.29 |
CACO-2 | -5.462 |
MDCK | 0.0000279 |
BBB | 0.237 |
PPB | 0.456342 |
VDSS | 2.176 |
FU | 0.309049 |
CYP1A2-inh | 0.147 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.5 |
CYP2d6-inh | 0.646 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.348 |
CYP3a4-sub | 0.918 |
CL | 14.972 |
T12 | 0.928 |
hERG | 0.059 |
Ames | 0.128 |
ROA | 0.1 |
SkinSen | 0.479 |
Carcinogencity | 0.256 |
EI | 0.012 |
Respiratory | 0.217 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.520231 |