Chemoinformaics analysis of Humantenine
Molecular Weight | 354.45 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 26 |
Exact Molecular Weight | 354.194 | nRing | 6 |
Solubility: LogS | -4.072 | nHRing | 4 |
Solubility: LogP | 2.975 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 57.0126 |
nHD | 0 | BPOL | 32.7034 |
QED | 0.727 |
Synth | 6.182 |
Natural Product Likeliness | 2.771 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.979 |
Pgp-sub | 0.011 |
HIA | 0.015 |
CACO-2 | -4.701 |
MDCK | 0.0000302 |
BBB | 0.979 |
PPB | 0.603785 |
VDSS | 1.143 |
FU | 0.383923 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.749 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.46 |
CYP2d6-inh | 0.344 |
CYP2d6-sub | 0.714 |
CYP3a4-inh | 0.529 |
CYP3a4-sub | 0.931 |
CL | 14.493 |
T12 | 0.043 |
hERG | 0.052 |
Ames | 0.601 |
ROA | 0.411 |
SkinSen | 0.067 |
Carcinogencity | 0.908 |
EI | 0.009 |
Respiratory | 0.858 |
NR-Aromatase | 0.916 |
Antiviral | No |
Prediction | 0.741222 |