Chemoinformaics analysis of 2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-
Molecular Weight | 220.356 | nRot | 6 |
Heavy Atom Molecular Weight | 196.164 | nRig | 5 |
Exact Molecular Weight | 220.183 | nRing | 1 |
Solubility: LogS | -3.201 | nHRing | 0 |
Solubility: LogP | 3.331 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | 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 | 24 | 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 | 41.855 |
nHD | 0 | BPOL | 24.945 |
QED | 0.61 |
Synth | 3.875 |
Natural Product Likeliness | 1.119 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.799 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.656 |
MDCK | 0.000016 |
BBB | 0.778 |
PPB | 0.690019 |
VDSS | 1.951 |
FU | 0.445672 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.903 |
CYP2c19-inh | 0.495 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.287 |
CYP2c9-sub | 0.856 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.726 |
CYP3a4-sub | 0.682 |
CL | 3.902 |
T12 | 0.461 |
hERG | 0 |
Ames | 0.007 |
ROA | 0.035 |
SkinSen | 0.059 |
Carcinogencity | 0.507 |
EI | 0.973 |
Respiratory | 0.955 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.828776 |