Chemoinformaics analysis of Aminobutylhomospermidine
Molecular Weight | 230.4 | nRot | 13 |
Heavy Atom Molecular Weight | 200.16 | nRig | 0 |
Exact Molecular Weight | 230.247 | nRing | 0 |
Solubility: LogS | 0.601 | nHRing | 0 |
Solubility: LogP | -0.344 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 44.4438 |
nHD | 4 | BPOL | 30.0962 |
QED | 0.346 |
Synth | 2.024 |
Natural Product Likeliness | 0.104 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.45 |
Pgp-sub | 0.997 |
HIA | 0.448 |
CACO-2 | -6.21 |
MDCK | 0.00000268 |
BBB | 0.08 |
PPB | 0.344383 |
VDSS | 0.696 |
FU | 0.895802 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.277 |
CL | 6.574 |
T12 | 0.19 |
hERG | 0.086 |
Ames | 0.027 |
ROA | 0.355 |
SkinSen | 0.961 |
Carcinogencity | 0.008 |
EI | 0.064 |
Respiratory | 0.763 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.724391 |