Chemoinformaics analysis of beta-thujaplicin
Molecular Weight | 218.3 | nRot | 4 |
Heavy Atom Molecular Weight | 200.156 | nRig | 1 |
Exact Molecular Weight | 218.142 | nRing | 2 |
Solubility: LogS | -1.89 | nHRing | 1 |
Solubility: LogP | 2.674 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 36.7143 |
nHD | 1 | BPOL | 22.0737 |
QED | 0.444 |
Synth | 2.262 |
Natural Product Likeliness | 2.325 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.13 |
HIA | 0.004 |
CACO-2 | -4.156 |
MDCK | 0.0000339 |
BBB | 0.955 |
PPB | 0.840385 |
VDSS | 1.005 |
FU | 0.245911 |
CYP1A2-inh | 0.742 |
CYP1A2-sub | 0.452 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.176 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.123 |
CL | 8.868 |
T12 | 0.813 |
hERG | 0.023 |
Ames | 0.014 |
ROA | 0.071 |
SkinSen | 0.947 |
Carcinogencity | 0.156 |
EI | 0.988 |
Respiratory | 0.161 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.552338 |