Chemoinformaics analysis of 1-Isobutyl-2-tosyl-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxamide
Molecular Weight | 425.554 | nRot | 5 |
Heavy Atom Molecular Weight | 398.338 | nRig | 24 |
Exact Molecular Weight | 425.177 | nRing | 4 |
Solubility: LogS | -4.356 | nHRing | 2 |
Solubility: LogP | 4.168 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 15 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 65.0194 |
nHD | 2 | BPOL | 36.3206 |
QED | 0.653 |
Synth | 3.274 |
Natural Product Likeliness | -0.413 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.819 |
MDCK | 0.0000305 |
BBB | 0.142 |
PPB | 0.991468 |
VDSS | 0.486 |
FU | 0.0107014 |
CYP1A2-inh | 0.234 |
CYP1A2-sub | 0.261 |
CYP2c19-inh | 0.903 |
CYP2c19-sub | 0.252 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.827 |
CYP2d6-sub | 0.743 |
CYP3a4-inh | 0.943 |
CYP3a4-sub | 0.897 |
CL | 5.994 |
T12 | 0.061 |
hERG | 0.03 |
Ames | 0.014 |
ROA | 0.477 |
SkinSen | 0.031 |
Carcinogencity | 0.649 |
EI | 0.011 |
Respiratory | 0.967 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.784172 |