Chemoinformaics analysis of 2-METHYL-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE
Molecular Weight | 186.258 | nRot | 0 |
Heavy Atom Molecular Weight | 172.146 | nRig | 15 |
Exact Molecular Weight | 186.116 | nRing | 3 |
Solubility: LogS | -1.426 | nHRing | 2 |
Solubility: LogP | 1.925 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 31.5751 |
nHD | 1 | BPOL | 16.3249 |
QED | 0.668 |
Synth | 2.129 |
Natural Product Likeliness | -0.202 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.526 |
HIA | 0.006 |
CACO-2 | -4.772 |
MDCK | 0.0000189 |
BBB | 0.994 |
PPB | 0.550578 |
VDSS | 2.403 |
FU | 0.379923 |
CYP1A2-inh | 0.687 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.192 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.463 |
CYP2d6-inh | 0.907 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.824 |
CL | 10.103 |
T12 | 0.682 |
hERG | 0.251 |
Ames | 0.046 |
ROA | 0.931 |
SkinSen | 0.894 |
Carcinogencity | 0.119 |
EI | 0.151 |
Respiratory | 0.99 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.666058 |