Chemoinformaics analysis of Indole
Molecular Weight | 117.151 | nRot | 0 |
Heavy Atom Molecular Weight | 110.095 | nRig | 10 |
Exact Molecular Weight | 117.058 | nRing | 2 |
Solubility: LogS | -2.151 | nHRing | 1 |
Solubility: LogP | 2.292 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 0 | APOL | 19.1276 |
nHD | 1 | BPOL | 7.59245 |
QED | 0.544 |
Synth | 1.74 |
Natural Product Likeliness | -0.407 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -4.259 |
MDCK | 0.0000225 |
BBB | 0.737 |
PPB | 0.863175 |
VDSS | 1.902 |
FU | 0.16502 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.805 |
CYP2c19-inh | 0.789 |
CYP2c19-sub | 0.302 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.811 |
CYP2d6-inh | 0.335 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.207 |
CL | 11.189 |
T12 | 0.794 |
hERG | 0.029 |
Ames | 0.311 |
ROA | 0.844 |
SkinSen | 0.633 |
Carcinogencity | 0.408 |
EI | 0.994 |
Respiratory | 0.983 |
NR-Aromatase | 0.491 |
Antiviral | No |
Prediction | 0.772308 |