Chemoinformaics analysis of 1,2,2-Trimethyl-2,3-dihydro-indole
Molecular Weight | 161.248 | nRot | 0 |
Heavy Atom Molecular Weight | 146.128 | nRig | 15 |
Exact Molecular Weight | 161.12 | nRing | 2 |
Solubility: LogS | -3.488 | nHRing | 1 |
Solubility: LogP | 2.664 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 29.4719 |
nHD | 0 | BPOL | 16.7581 |
QED | 0.771 |
Synth | 2.565 |
Natural Product Likeliness | 1.497 |
NR-PPAR-gamma | 0.852 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.262 |
Pgp-sub | 0.001 |
HIA | 0.03 |
CACO-2 | -4.886 |
MDCK | 0.0000239 |
BBB | 0.009 |
PPB | 0.88345 |
VDSS | 0.858 |
FU | 0.211426 |
CYP1A2-inh | 0.94 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.261 |
CYP2c19-sub | 0.635 |
CYP2c9-inh | 0.476 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.407 |
CYP2d6-sub | 0.828 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.369 |
CL | 9.918 |
T12 | 0.861 |
hERG | 0.042 |
Ames | 0.489 |
ROA | 0.658 |
SkinSen | 0.679 |
Carcinogencity | 0.169 |
EI | 0.825 |
Respiratory | 0.233 |
NR-Aromatase | 0.864 |
Antiviral | No |
Prediction | 0.771883 |