Chemoinformaics analysis of BETA-CYPERONE
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -3.701 | nHRing | 0 |
Solubility: LogP | 3.319 | 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 | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.599 |
Synth | 4.258 |
Natural Product Likeliness | 1.981 |
NR-PPAR-gamma | 0.462 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.756 |
Pgp-sub | 0.016 |
HIA | 0.009 |
CACO-2 | -4.685 |
MDCK | 0.0000128 |
BBB | 0.684 |
PPB | 0.934401 |
VDSS | 1.84 |
FU | 0.0969691 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.544 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.095 |
CYP2d6-sub | 0.483 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.746 |
CL | 8.007 |
T12 | 0.85 |
hERG | 0.007 |
Ames | 0.062 |
ROA | 0.136 |
SkinSen | 0.167 |
Carcinogencity | 0.856 |
EI | 0.044 |
Respiratory | 0.943 |
NR-Aromatase | 0.324 |
Antiviral | Yes |
Prediction | 0.868764 |