Chemoinformaics analysis of Trifolione C
Molecular Weight | 318.457 | nRot | 3 |
Heavy Atom Molecular Weight | 288.217 | nRig | 18 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -1.337 | nHRing | 0 |
Solubility: LogP | 2.101 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 2 | BPOL | 30.9642 |
QED | 0.785 |
Synth | 4.81 |
Natural Product Likeliness | 3.164 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.239 |
Pgp-sub | 0.141 |
HIA | 0.003 |
CACO-2 | -4.626 |
MDCK | 0.00000827 |
BBB | 0.342 |
PPB | 0.413069 |
VDSS | 0.831 |
FU | 0.53418 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.603 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.417 |
CL | 6.849 |
T12 | 0.659 |
hERG | 0.012 |
Ames | 0.011 |
ROA | 0.558 |
SkinSen | 0.044 |
Carcinogencity | 0.969 |
EI | 0.165 |
Respiratory | 0.985 |
NR-Aromatase | 0.417 |
Antiviral | No |
Prediction | 0.686648 |