Chemoinformaics analysis of 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
Molecular Weight | 206.329 | nRot | 3 |
Heavy Atom Molecular Weight | 184.153 | nRig | 8 |
Exact Molecular Weight | 206.167 | nRing | 1 |
Solubility: LogS | -4.486 | nHRing | 0 |
Solubility: LogP | 4.129 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 38.8514 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.637 |
Synth | 2.803 |
Natural Product Likeliness | 1.883 |
NR-PPAR-gamma | 0.703 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.97 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.644 |
MDCK | 0.0000211 |
BBB | 0.138 |
PPB | 0.949577 |
VDSS | 1.703 |
FU | 0.0353622 |
CYP1A2-inh | 0.556 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.509 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.164 |
CYP2c9-sub | 0.753 |
CYP2d6-inh | 0.406 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.47 |
CL | 3.191 |
T12 | 0.567 |
hERG | 0.041 |
Ames | 0.051 |
ROA | 0.818 |
SkinSen | 0.744 |
Carcinogencity | 0.789 |
EI | 0.395 |
Respiratory | 0.97 |
NR-Aromatase | 0.285 |
Antiviral | Yes |
Prediction | 0.756534 |