Chemoinformaics analysis of 2,3-Dimethylcolchicine
Molecular Weight | 371.389 | nRot | 3 |
Heavy Atom Molecular Weight | 350.221 | nRig | 20 |
Exact Molecular Weight | 371.137 | nRing | 3 |
Solubility: LogS | -3.965 | nHRing | 0 |
Solubility: LogP | 0.488 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | 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 | 13 |
No. of Oxygen atom | 6 | No. of Arom Bond | 13 |
nHA | 6 | APOL | 53.3147 |
nHD | 3 | BPOL | 26.8453 |
QED | 0.715 |
Synth | 3.081 |
Natural Product Likeliness | 1.197 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.97 |
HIA | 0.045 |
CACO-2 | -4.917 |
MDCK | 0.00000648 |
BBB | 0.12 |
PPB | 0.709433 |
VDSS | 0.703 |
FU | 0.156833 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.886 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.158 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.501 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.25 |
CYP3a4-inh | 0.249 |
CYP3a4-sub | 0.619 |
CL | 1.389 |
T12 | 0.629 |
hERG | 0.026 |
Ames | 0.288 |
ROA | 0.039 |
SkinSen | 0.229 |
Carcinogencity | 0.048 |
EI | 0.009 |
Respiratory | 0.062 |
NR-Aromatase | 0.38 |
Antiviral | Yes |
Prediction | 0.764161 |