Chemoinformaics analysis of Cyclohexanone, 2-[(4-methoxyphenyl)methylene]-
Molecular Weight | 216.28 | nRot | 2 |
Heavy Atom Molecular Weight | 200.152 | nRig | 14 |
Exact Molecular Weight | 216.115 | nRing | 2 |
Solubility: LogS | -3.992 | nHRing | 0 |
Solubility: LogP | 3.113 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 35.6527 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.709 |
Synth | 1.95 |
Natural Product Likeliness | -0.192 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.922 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.648 |
MDCK | 0.0000181 |
BBB | 0.926 |
PPB | 0.934989 |
VDSS | 0.525 |
FU | 0.0434313 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.871 |
CYP2c19-sub | 0.446 |
CYP2c9-inh | 0.597 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.602 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.372 |
CYP3a4-sub | 0.367 |
CL | 6.848 |
T12 | 0.504 |
hERG | 0.067 |
Ames | 0.304 |
ROA | 0.193 |
SkinSen | 0.96 |
Carcinogencity | 0.822 |
EI | 0.946 |
Respiratory | 0.899 |
NR-Aromatase | 0.096 |
Antiviral | No |
Prediction | 0.527551 |