Chemoinformaics analysis of 6-METHYL-3-PROPAN-2-YLIDENE-7-OXABICYCLO[4.1.0]HEPTAN-2-ONE
Molecular Weight | 166.22 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 9 |
Exact Molecular Weight | 166.099 | nRing | 2 |
Solubility: LogS | -1.541 | nHRing | 1 |
Solubility: LogP | 2.072 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.4 |
Synth | 2.404 |
Natural Product Likeliness | 1.411 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.028 |
HIA | 0.009 |
CACO-2 | -5.044 |
MDCK | 0.0000136 |
BBB | 0.126 |
PPB | 0.944297 |
VDSS | 0.373 |
FU | 0.0514648 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.32 |
CYP2c9-sub | 0.317 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.047 |
CL | 8.086 |
T12 | 0.923 |
hERG | 0.044 |
Ames | 0.554 |
ROA | 0.924 |
SkinSen | 0.964 |
Carcinogencity | 0.463 |
EI | 0.947 |
Respiratory | 0.93 |
NR-Aromatase | 0.057 |
Antiviral | No |
Prediction | 0.903992 |