Chemoinformaics analysis of RETUSAMINE
Molecular Weight | 380.417 | nRot | 1 |
Heavy Atom Molecular Weight | 354.209 | nRig | 24 |
Exact Molecular Weight | 380.17 | nRing | 4 |
Solubility: LogS | -1.015 | nHRing | 4 |
Solubility: LogP | 0.462 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 55.7806 |
nHD | 1 | BPOL | 36.1754 |
QED | 0.229 |
Synth | 6.666 |
Natural Product Likeliness | 1.629 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.14 |
HIA | 0.932 |
CACO-2 | -5.554 |
MDCK | 0.000304264 |
BBB | 0.035 |
PPB | 0.313988 |
VDSS | 1.124 |
FU | 0.712117 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.479 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.899 |
CL | 6.714 |
T12 | 0.923 |
hERG | 0.022 |
Ames | 0.904 |
ROA | 0.915 |
SkinSen | 0.057 |
Carcinogencity | 0.966 |
EI | 0.009 |
Respiratory | 0.194 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.566596 |