Chemoinformaics analysis of THUJANE
Molecular Weight | 138.254 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 138.141 | nRing | 2 |
Solubility: LogS | -4.293 | nHRing | 0 |
Solubility: LogP | 3.751 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 28.7023 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.522 |
Synth | 4.116 |
Natural Product Likeliness | 2.87 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.362 |
MDCK | 0.0000211 |
BBB | 0.77 |
PPB | 0.931774 |
VDSS | 1.767 |
FU | 0.0875845 |
CYP1A2-inh | 0.513 |
CYP1A2-sub | 0.722 |
CYP2c19-inh | 0.246 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.285 |
CYP2c9-sub | 0.427 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.548 |
CYP3a4-inh | 0.205 |
CYP3a4-sub | 0.298 |
CL | 14.938 |
T12 | 0.22 |
hERG | 0.019 |
Ames | 0.024 |
ROA | 0.056 |
SkinSen | 0.285 |
Carcinogencity | 0.088 |
EI | 0.975 |
Respiratory | 0.254 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.922983 |