Chemoinformaics analysis of 1-Cyclohexene-1-butanal, alpha,2,6,6-tetramethyl-
Molecular Weight | 208.345 | nRot | 4 |
Heavy Atom Molecular Weight | 184.153 | nRig | 7 |
Exact Molecular Weight | 208.183 | nRing | 1 |
Solubility: LogS | -3.51 | nHRing | 0 |
Solubility: LogP | 3.927 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | 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 | 24 | 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 | 40.185 |
nHD | 0 | BPOL | 24.945 |
QED | 0.501 |
Synth | 3.444 |
Natural Product Likeliness | 2.221 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.533 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.547 |
MDCK | 0.0000154 |
BBB | 0.96 |
PPB | 0.815661 |
VDSS | 5.354 |
FU | 0.0834293 |
CYP1A2-inh | 0.157 |
CYP1A2-sub | 0.722 |
CYP2c19-inh | 0.11 |
CYP2c19-sub | 0.805 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.223 |
CYP2d6-sub | 0.73 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.227 |
CL | 8.618 |
T12 | 0.198 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.014 |
SkinSen | 0.964 |
Carcinogencity | 0.115 |
EI | 0.982 |
Respiratory | 0.488 |
NR-Aromatase | 0.08 |
Antiviral | Yes |
Prediction | 0.815457 |