Chemoinformaics analysis of Indicine N-oxide
Molecular Weight | 315.366 | nRot | 5 |
Heavy Atom Molecular Weight | 290.166 | nRig | 10 |
Exact Molecular Weight | 315.168 | nRing | 2 |
Solubility: LogS | -0.681 | nHRing | 2 |
Solubility: LogP | 0.28 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 47.6318 |
nHD | 3 | BPOL | 29.6922 |
QED | 0.278 |
Synth | 5.14 |
Natural Product Likeliness | 2.486 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.997 |
HIA | 0.942 |
CACO-2 | -5.486 |
MDCK | 0.000554794 |
BBB | 0.254 |
PPB | 0.141062 |
VDSS | 0.73 |
FU | 0.854198 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.174 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.137 |
CL | 2.664 |
T12 | 0.949 |
hERG | 0.014 |
Ames | 0.011 |
ROA | 0.864 |
SkinSen | 0.093 |
Carcinogencity | 0.956 |
EI | 0.047 |
Respiratory | 0.833 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.902173 |