Chemoinformaics analysis of 9-amino
Molecular Weight | 508.959 | nRot | 3 |
Heavy Atom Molecular Weight | 479.727 | nRig | 24 |
Exact Molecular Weight | 508.172 | nRing | 4 |
Solubility: LogS | -2.499 | nHRing | 0 |
Solubility: LogP | 0.076 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 69.941 |
nHD | 6 | BPOL | 34.487 |
QED | 0.184 |
Synth | 4.81 |
Natural Product Likeliness | 0.997 |
NR-PPAR-gamma | 0.126 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.148 |
CACO-2 | -6.303 |
MDCK | 0.00000395 |
BBB | 0.085 |
PPB | 0.784102 |
VDSS | 1.615 |
FU | 0.278838 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.13 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.175 |
CL | 1.979 |
T12 | 0.076 |
hERG | 0.032 |
Ames | 0.058 |
ROA | 0.64 |
SkinSen | 0.186 |
Carcinogencity | 0.116 |
EI | 0.009 |
Respiratory | 0.908 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.710896 |