Chemoinformaics analysis of GENTIANAINE
Molecular Weight | 141.126 | nRot | 1 |
Heavy Atom Molecular Weight | 134.07 | nRig | 9 |
Exact Molecular Weight | 141.043 | nRing | 1 |
Solubility: LogS | -1.368 | nHRing | 1 |
Solubility: LogP | -0.386 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 18.1936 |
nHD | 2 | BPOL | 9.62645 |
QED | 0.311 |
Synth | 4.013 |
Natural Product Likeliness | 0.976 |
NR-PPAR-gamma | 0.516 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.045 |
HIA | 0.008 |
CACO-2 | -4.524 |
MDCK | 0.000166642 |
BBB | 0.828 |
PPB | 0.273878 |
VDSS | 0.583 |
FU | 0.786369 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.452 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.406 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.202 |
CL | 5.344 |
T12 | 0.905 |
hERG | 0.031 |
Ames | 0.235 |
ROA | 0.064 |
SkinSen | 0.14 |
Carcinogencity | 0.267 |
EI | 0.825 |
Respiratory | 0.237 |
NR-Aromatase | 0.086 |
Antiviral | No |
Prediction | 0.953927 |