Chemoinformaics analysis of ANTHRANILIC-ACID-METHYL-ETHER
Molecular Weight | 430.497 | nRot | 11 |
Heavy Atom Molecular Weight | 400.257 | nRig | 14 |
Exact Molecular Weight | 430.199 | nRing | 2 |
Solubility: LogS | -2.954 | nHRing | 0 |
Solubility: LogP | 6.638 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 65.6978 |
nHD | 4 | BPOL | 33.5682 |
QED | 0.22 |
Synth | 2.64 |
Natural Product Likeliness | 0.859 |
NR-PPAR-gamma | 0.936 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.013 |
HIA | 0.064 |
CACO-2 | -5.36 |
MDCK | 0.0000255 |
BBB | 0.046 |
PPB | 1.00264 |
VDSS | 0.231 |
FU | 0.00525249 |
CYP1A2-inh | 0.658 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.217 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.598 |
CYP2c9-sub | 0.252 |
CYP2d6-inh | 0.826 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.016 |
CL | 3.156 |
T12 | 0.823 |
hERG | 0.258 |
Ames | 0.052 |
ROA | 0.059 |
SkinSen | 0.831 |
Carcinogencity | 0.034 |
EI | 0.857 |
Respiratory | 0.53 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.66024 |