Chemoinformaics analysis of 2-Demethylcolchicine
Molecular Weight | 385.416 | nRot | 4 |
Heavy Atom Molecular Weight | 362.232 | nRig | 20 |
Exact Molecular Weight | 385.153 | nRing | 3 |
Solubility: LogS | -3.824 | nHRing | 0 |
Solubility: LogP | 0.829 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 21 | 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 | 56.3182 |
nHD | 2 | BPOL | 30.5878 |
QED | 0.84 |
Synth | 3.002 |
Natural Product Likeliness | 1.07 |
NR-PPAR-gamma | 0.855 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.1 |
Pgp-sub | 0.934 |
HIA | 0.01 |
CACO-2 | -4.768 |
MDCK | 0.00000938 |
BBB | 0.619 |
PPB | 0.720916 |
VDSS | 0.728 |
FU | 0.156525 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.728 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.611 |
CYP2d6-inh | 0.111 |
CYP2d6-sub | 0.371 |
CYP3a4-inh | 0.297 |
CYP3a4-sub | 0.841 |
CL | 1.944 |
T12 | 0.5 |
hERG | 0.025 |
Ames | 0.182 |
ROA | 0.041 |
SkinSen | 0.078 |
Carcinogencity | 0.043 |
EI | 0.009 |
Respiratory | 0.075 |
NR-Aromatase | 0.569 |
Antiviral | Yes |
Prediction | 0.69765 |