Chemoinformaics analysis of 6-HYDROXY-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACID
Molecular Weight | 232.239 | nRot | 1 |
Heavy Atom Molecular Weight | 220.143 | nRig | 16 |
Exact Molecular Weight | 232.085 | nRing | 3 |
Solubility: LogS | -2.87 | nHRing | 2 |
Solubility: LogP | -1.493 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 32.6475 |
nHD | 4 | BPOL | 14.0465 |
QED | 0.59 |
Synth | 3.105 |
Natural Product Likeliness | 0.728 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.024 |
CACO-2 | -6.002 |
MDCK | 0.00000315 |
BBB | 0.418 |
PPB | 0.231789 |
VDSS | 1.086 |
FU | 0.722893 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.225 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.779 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.03 |
CL | 6.098 |
T12 | 0.885 |
hERG | 0.035 |
Ames | 0.01 |
ROA | 0.762 |
SkinSen | 0.605 |
Carcinogencity | 0.188 |
EI | 0.024 |
Respiratory | 0.746 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.737748 |