Chemoinformaics analysis of 2-Heptadecanone
Molecular Weight | 254.458 | nRot | 14 |
Heavy Atom Molecular Weight | 220.186 | nRig | 2 |
Exact Molecular Weight | 254.261 | nRing | 0 |
Solubility: LogS | -3.074 | nHRing | 0 |
Solubility: LogP | 3.482 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 51.863 |
nHD | 0 | BPOL | 34.977 |
QED | 0.36 |
Synth | 2.897 |
Natural Product Likeliness | 1.436 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.19 |
MDCK | 0.0000299 |
BBB | 0.933 |
PPB | 0.702579 |
VDSS | 0.926 |
FU | 0.394751 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.599 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.684 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.248 |
CYP3a4-inh | 0.185 |
CYP3a4-sub | 0.249 |
CL | 12.163 |
T12 | 0.481 |
hERG | 0.045 |
Ames | 0.024 |
ROA | 0.02 |
SkinSen | 0.907 |
Carcinogencity | 0.484 |
EI | 0.985 |
Respiratory | 0.29 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.710996 |