Chemoinformaics analysis of INDICAN
Molecular Weight | 295.291 | nRot | 3 |
Heavy Atom Molecular Weight | 278.155 | nRig | 16 |
Exact Molecular Weight | 295.106 | nRing | 3 |
Solubility: LogS | -2.172 | nHRing | 2 |
Solubility: LogP | -0.394 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 6 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 40.6275 |
nHD | 5 | BPOL | 21.0965 |
QED | 0.514 |
Synth | 3.514 |
Natural Product Likeliness | 1.558 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.093 |
HIA | 0.798 |
CACO-2 | -5.23 |
MDCK | 0.0000406 |
BBB | 0.616 |
PPB | 0.362261 |
VDSS | 0.652 |
FU | 0.57688 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.519 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.411 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.039 |
CL | 2.257 |
T12 | 0.565 |
hERG | 0.024 |
Ames | 0.272 |
ROA | 0.742 |
SkinSen | 0.059 |
Carcinogencity | 0.155 |
EI | 0.016 |
Respiratory | 0.251 |
NR-Aromatase | 0.753 |
Antiviral | Yes |
Prediction | 0.757531 |