Chemoinformaics analysis of TAGITININ F
Molecular Weight | 348.395 | nRot | 2 |
Heavy Atom Molecular Weight | 324.203 | nRig | 19 |
Exact Molecular Weight | 348.157 | nRing | 3 |
Solubility: LogS | -2.604 | nHRing | 3 |
Solubility: LogP | 1.486 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 52.545 |
nHD | 1 | BPOL | 31.021 |
QED | 0.467 |
Synth | 5.983 |
Natural Product Likeliness | 3.218 |
NR-PPAR-gamma | 0.685 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.157 |
CACO-2 | -4.77 |
MDCK | 0.0000173 |
BBB | 0.923 |
PPB | 0.609242 |
VDSS | 1.761 |
FU | 0.389174 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.483 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.769 |
CYP3a4-sub | 0.724 |
CL | 4.695 |
T12 | 0.248 |
hERG | 0.003 |
Ames | 0.015 |
ROA | 0.884 |
SkinSen | 0.095 |
Carcinogencity | 0.56 |
EI | 0.017 |
Respiratory | 0.702 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.677714 |