Chemoinformaics analysis of 1H-Indole-3-carboxylic acid, 5-methoxy-, methyl ester
Molecular Weight | 348.439 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 18 |
Exact Molecular Weight | 348.194 | nRing | 3 |
Solubility: LogS | -3.608 | nHRing | 1 |
Solubility: LogP | 2.618 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 56.0802 |
nHD | 3 | BPOL | 30.6938 |
QED | 0.628 |
Synth | 4.752 |
Natural Product Likeliness | 2.711 |
NR-PPAR-gamma | 0.877 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.022 |
HIA | 0.066 |
CACO-2 | -5.384 |
MDCK | 0.0000102 |
BBB | 0.306 |
PPB | 0.968969 |
VDSS | 1.405 |
FU | 0.0349436 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.131 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.305 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.549 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.237 |
CL | 17.015 |
T12 | 0.543 |
hERG | 0.01 |
Ames | 0.016 |
ROA | 0.884 |
SkinSen | 0.452 |
Carcinogencity | 0.636 |
EI | 0.032 |
Respiratory | 0.956 |
NR-Aromatase | 0.332 |
Antiviral | Yes |
Prediction | 0.668941 |