Chemoinformaics analysis of TECOMANINE
Molecular Weight | 179.263 | nRot | 0 |
Heavy Atom Molecular Weight | 162.127 | nRig | 11 |
Exact Molecular Weight | 179.131 | nRing | 2 |
Solubility: LogS | -0.995 | nHRing | 1 |
Solubility: LogP | 1.238 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.6075 |
nHD | 0 | BPOL | 19.6325 |
QED | 0.525 |
Synth | 4.09 |
Natural Product Likeliness | 1.096 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.016 |
HIA | 0.011 |
CACO-2 | -4.602 |
MDCK | 0.0000142 |
BBB | 0.996 |
PPB | 0.409507 |
VDSS | 2.134 |
FU | 0.694313 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.142 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.186 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.858 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.709 |
CL | 17.432 |
T12 | 0.756 |
hERG | 0.027 |
Ames | 0.022 |
ROA | 0.526 |
SkinSen | 0.87 |
Carcinogencity | 0.642 |
EI | 0.195 |
Respiratory | 0.901 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.728609 |