Chemoinformaics analysis of 1H-Indole-3-ethanamine, 7-chloro-
Molecular Weight | 194.665 | nRot | 2 |
Heavy Atom Molecular Weight | 183.577 | nRig | 19 |
Exact Molecular Weight | 194.061 | nRing | 2 |
Solubility: LogS | -3.706 | nHRing | 1 |
Solubility: LogP | 4.182 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 28.4147 |
nHD | 2 | BPOL | 11.5453 |
QED | 0.448 |
Synth | 2.761 |
Natural Product Likeliness | 1.227 |
NR-PPAR-gamma | 0.409 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.635 |
Pgp-sub | 0.015 |
HIA | 0.014 |
CACO-2 | -5.074 |
MDCK | 0.0000246 |
BBB | 0.039 |
PPB | 1.00227 |
VDSS | 0.58 |
FU | 0.00955407 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.721 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.68 |
CYP2d6-sub | 0.273 |
CYP3a4-inh | 0.408 |
CYP3a4-sub | 0.148 |
CL | 11.937 |
T12 | 0.839 |
hERG | 0.024 |
Ames | 0.535 |
ROA | 0.642 |
SkinSen | 0.908 |
Carcinogencity | 0.631 |
EI | 0.924 |
Respiratory | 0.325 |
NR-Aromatase | 0.86 |
Antiviral | No |
Prediction | 0.74857 |