Chemoinformaics analysis of THUJAPLICIN
Molecular Weight | 164.204 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -1.714 | nHRing | 0 |
Solubility: LogP | 1.614 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 7 |
No. of Oxygen atom | 2 | No. of Arom Bond | 7 |
nHA | 2 | APOL | 26.3055 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.688 |
Synth | 1.988 |
Natural Product Likeliness | 0.604 |
NR-PPAR-gamma | 0.308 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.382 |
MDCK | 0.0000298 |
BBB | 0.633 |
PPB | 0.897496 |
VDSS | 0.574 |
FU | 0.109688 |
CYP1A2-inh | 0.861 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.356 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.362 |
CL | 2.882 |
T12 | 0.746 |
hERG | 0.01 |
Ames | 0.217 |
ROA | 0.56 |
SkinSen | 0.601 |
Carcinogencity | 0.424 |
EI | 0.947 |
Respiratory | 0.695 |
NR-Aromatase | 0.483 |
Antiviral | No |
Prediction | 0.881962 |