Chemoinformaics analysis of (S)-Tetrahydrocolumbamine
Molecular Weight | 341.407 | nRot | 3 |
Heavy Atom Molecular Weight | 318.223 | nRig | 21 |
Exact Molecular Weight | 341.163 | nRing | 4 |
Solubility: LogS | -2.067 | nHRing | 2 |
Solubility: LogP | 2.342 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 53.0442 |
nHD | 1 | BPOL | 29.9918 |
QED | 0.93 |
Synth | 2.93 |
Natural Product Likeliness | 1.199 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.483 |
Pgp-sub | 0.963 |
HIA | 0.004 |
CACO-2 | -5.035 |
MDCK | 0.0000238 |
BBB | 0.988 |
PPB | 0.786656 |
VDSS | 1.344 |
FU | 0.171935 |
CYP1A2-inh | 0.434 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.292 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.682 |
CYP2d6-inh | 0.863 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.919 |
CL | 14.912 |
T12 | 0.807 |
hERG | 0.121 |
Ames | 0.121 |
ROA | 0.771 |
SkinSen | 0.485 |
Carcinogencity | 0.128 |
EI | 0.036 |
Respiratory | 0.953 |
NR-Aromatase | 0.676 |
Antiviral | Yes |
Prediction | 0.620329 |