Chemoinformaics analysis of 2,4-THUJADIENE
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 134.11 | nRing | 2 |
Solubility: LogS | -3.704 | nHRing | 0 |
Solubility: LogP | 3.341 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 24 | 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 | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.517 |
Synth | 4.351 |
Natural Product Likeliness | 1.91 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.473 |
MDCK | 0.0000357 |
BBB | 0.817 |
PPB | 0.866198 |
VDSS | 1.533 |
FU | 0.156751 |
CYP1A2-inh | 0.505 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.408 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.194 |
CYP2d6-inh | 0.55 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.381 |
CYP3a4-sub | 0.508 |
CL | 10.72 |
T12 | 0.659 |
hERG | 0.041 |
Ames | 0.018 |
ROA | 0.548 |
SkinSen | 0.189 |
Carcinogencity | 0.753 |
EI | 0.315 |
Respiratory | 0.975 |
NR-Aromatase | 0.229 |
Antiviral | No |
Prediction | 0.909773 |