Chemoinformaics analysis of ALPHA-BETA-THUJONE
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 152.12 | nRing | 2 |
Solubility: LogS | -2.559 | nHRing | 0 |
Solubility: LogP | 2.261 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 16 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.563 |
Synth | 4.208 |
Natural Product Likeliness | 2.589 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.438 |
MDCK | 0.0000274 |
BBB | 0.975 |
PPB | 0.62253 |
VDSS | 1.067 |
FU | 0.397471 |
CYP1A2-inh | 0.184 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.092 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.231 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.516 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.325 |
CL | 15.778 |
T12 | 0.625 |
hERG | 0.009 |
Ames | 0.029 |
ROA | 0.131 |
SkinSen | 0.053 |
Carcinogencity | 0.169 |
EI | 0.874 |
Respiratory | 0.125 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.940574 |