Chemoinformaics analysis of Trichodesmine
Molecular Weight | 353.415 | nRot | 1 |
Heavy Atom Molecular Weight | 326.199 | nRig | 20 |
Exact Molecular Weight | 353.184 | nRing | 3 |
Solubility: LogS | -2.279 | nHRing | 3 |
Solubility: LogP | 1.434 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 53.9754 |
nHD | 2 | BPOL | 34.0046 |
QED | 0.515 |
Synth | 5.163 |
Natural Product Likeliness | 2.392 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.01 |
HIA | 0.124 |
CACO-2 | -5.131 |
MDCK | 0.000173841 |
BBB | 0.807 |
PPB | 0.322741 |
VDSS | 1.029 |
FU | 0.722844 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.685 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.496 |
CL | 6.16 |
T12 | 0.161 |
hERG | 0.011 |
Ames | 0.029 |
ROA | 0.673 |
SkinSen | 0.042 |
Carcinogencity | 0.966 |
EI | 0.008 |
Respiratory | 0.93 |
NR-Aromatase | 0.035 |
Antiviral | Yes |
Prediction | 0.672929 |