Chemoinformaics analysis of 1-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
Molecular Weight | 218.34 | nRot | 3 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -5.191 | nHRing | 0 |
Solubility: LogP | 4.648 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.653 |
Synth | 2.974 |
Natural Product Likeliness | 1.513 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.865 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.631 |
MDCK | 0.0000208 |
BBB | 0.088 |
PPB | 0.970424 |
VDSS | 2.675 |
FU | 0.0224647 |
CYP1A2-inh | 0.864 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.881 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.776 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.937 |
CYP2d6-sub | 0.554 |
CYP3a4-inh | 0.693 |
CYP3a4-sub | 0.338 |
CL | 1.929 |
T12 | 0.233 |
hERG | 0.037 |
Ames | 0.06 |
ROA | 0.103 |
SkinSen | 0.916 |
Carcinogencity | 0.702 |
EI | 0.956 |
Respiratory | 0.967 |
NR-Aromatase | 0.206 |
Antiviral | Yes |
Prediction | 0.918465 |