Chemoinformaics analysis of Allyl heptanoate
Molecular Weight | 170.252 | nRot | 7 |
Heavy Atom Molecular Weight | 152.108 | nRig | 28 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -3.024 | nHRing | 0 |
Solubility: LogP | 3.27 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.745 |
Synth | 4.16 |
Natural Product Likeliness | 0.769 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.076 |
Pgp-sub | 0.299 |
HIA | 0.001 |
CACO-2 | -4.822 |
MDCK | 0.0000351 |
BBB | 0.933 |
PPB | 0.958032 |
VDSS | 1.278 |
FU | 0.0432148 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.549 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0.11 |
CYP2c9-sub | 0.775 |
CYP2d6-inh | 0.97 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.946 |
CYP3a4-sub | 0.924 |
CL | 20.094 |
T12 | 0.188 |
hERG | 0.104 |
Ames | 0.635 |
ROA | 0.351 |
SkinSen | 0.174 |
Carcinogencity | 0.952 |
EI | 0.01 |
Respiratory | 0.868 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.957674 |