Chemoinformaics analysis of TATRIDIN B
Molecular Weight | 264.321 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 264.136 | nRing | 2 |
Solubility: LogS | -2.135 | nHRing | 1 |
Solubility: LogP | 0.781 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 2 | BPOL | 22.6681 |
QED | 0.395 |
Synth | 4.865 |
Natural Product Likeliness | 3.494 |
NR-PPAR-gamma | 0.758 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.88 |
CACO-2 | -4.723 |
MDCK | 0.0000441 |
BBB | 0.952 |
PPB | 0.553723 |
VDSS | 1.089 |
FU | 0.402132 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.309 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.257 |
CL | 5.469 |
T12 | 0.488 |
hERG | 0.004 |
Ames | 0.049 |
ROA | 0.868 |
SkinSen | 0.098 |
Carcinogencity | 0.846 |
EI | 0.038 |
Respiratory | 0.872 |
NR-Aromatase | 0.199 |
Antiviral | Yes |
Prediction | 0.913376 |