Chemoinformaics analysis of 11-hydroxyhumantenine
Molecular Weight | 370.449 | nRot | 1 |
Heavy Atom Molecular Weight | 344.241 | nRig | 26 |
Exact Molecular Weight | 370.189 | nRing | 6 |
Solubility: LogS | -3.697 | nHRing | 4 |
Solubility: LogP | 2.508 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 57.8146 |
nHD | 1 | BPOL | 32.7034 |
QED | 0.768 |
Synth | 6.322 |
Natural Product Likeliness | 3.016 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.048 |
HIA | 0.086 |
CACO-2 | -4.713 |
MDCK | 0.0000154 |
BBB | 0.94 |
PPB | 0.541431 |
VDSS | 1.454 |
FU | 0.417049 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.955 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.726 |
CYP2d6-inh | 0.382 |
CYP2d6-sub | 0.8 |
CYP3a4-inh | 0.424 |
CYP3a4-sub | 0.924 |
CL | 15.804 |
T12 | 0.11 |
hERG | 0.082 |
Ames | 0.424 |
ROA | 0.341 |
SkinSen | 0.107 |
Carcinogencity | 0.929 |
EI | 0.008 |
Respiratory | 0.769 |
NR-Aromatase | 0.913 |
Antiviral | No |
Prediction | 0.637348 |