Chemoinformaics analysis of 2-Methylindoline
Molecular Weight | 133.194 | nRot | 0 |
Heavy Atom Molecular Weight | 122.106 | nRig | 10 |
Exact Molecular Weight | 133.089 | nRing | 2 |
Solubility: LogS | -2.064 | nHRing | 1 |
Solubility: LogP | 2.473 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.4647 |
nHD | 1 | BPOL | 11.6053 |
QED | 0.571 |
Synth | 2.577 |
Natural Product Likeliness | 0.381 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.182 |
HIA | 0.005 |
CACO-2 | -4.442 |
MDCK | 0.00010004 |
BBB | 0.731 |
PPB | 0.624356 |
VDSS | 2.68 |
FU | 0.279598 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.747 |
CYP2c19-sub | 0.552 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.56 |
CYP2d6-inh | 0.43 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.248 |
CL | 9.514 |
T12 | 0.553 |
hERG | 0.023 |
Ames | 0.795 |
ROA | 0.846 |
SkinSen | 0.272 |
Carcinogencity | 0.806 |
EI | 0.884 |
Respiratory | 0.947 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.894226 |