Chemoinformaics analysis of USKUDARAMINE
Molecular Weight | 668.787 | nRot | 8 |
Heavy Atom Molecular Weight | 624.435 | nRig | 37 |
Exact Molecular Weight | 668.31 | nRing | 7 |
Solubility: LogS | -2.606 | nHRing | 2 |
Solubility: LogP | 4.503 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 103.085 |
nHD | 3 | BPOL | 56.2411 |
QED | 0.206 |
Synth | 4.151 |
Natural Product Likeliness | 1.32 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.946 |
Pgp-sub | 0.034 |
HIA | 0.013 |
CACO-2 | -5.646 |
MDCK | 0.0000161 |
BBB | 0.033 |
PPB | 0.900645 |
VDSS | 1.169 |
FU | 0.0969407 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.984 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.586 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.945 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.954 |
CL | 6.749 |
T12 | 0.274 |
hERG | 0.921 |
Ames | 0.072 |
ROA | 0.105 |
SkinSen | 0.418 |
Carcinogencity | 0.01 |
EI | 0.004 |
Respiratory | 0.471 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.92886 |