Chemoinformaics analysis of N-METHOXY-1-VINYL-BETA-CARBOLINE
Molecular Weight | 224.263 | nRot | 2 |
Heavy Atom Molecular Weight | 212.167 | nRig | 16 |
Exact Molecular Weight | 224.095 | nRing | 3 |
Solubility: LogS | -3.935 | nHRing | 2 |
Solubility: LogP | 2.779 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 1 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 34.3835 |
nHD | 0 | BPOL | 15.4845 |
QED | 0.669 |
Synth | 2.789 |
Natural Product Likeliness | 0.371 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.185 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.597 |
MDCK | 0.0000262 |
BBB | 0.943 |
PPB | 0.930038 |
VDSS | 0.827 |
FU | 0.03593 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.717 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.564 |
CYP2c9-sub | 0.737 |
CYP2d6-inh | 0.395 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.317 |
CYP3a4-sub | 0.563 |
CL | 4.863 |
T12 | 0.452 |
hERG | 0.031 |
Ames | 0.964 |
ROA | 0.238 |
SkinSen | 0.115 |
Carcinogencity | 0.93 |
EI | 0.952 |
Respiratory | 0.72 |
NR-Aromatase | 0.892 |
Antiviral | No |
Prediction | 0.661704 |