Chemoinformaics analysis of 8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate
Molecular Weight | 302.414 | nRot | 9 |
Heavy Atom Molecular Weight | 276.206 | nRig | 7 |
Exact Molecular Weight | 302.188 | nRing | 1 |
Solubility: LogS | -5.331 | nHRing | 1 |
Solubility: LogP | 5.171 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 51.4726 |
nHD | 0 | BPOL | 30.4234 |
QED | 0.215 |
Synth | 4.29 |
Natural Product Likeliness | 2.499 |
NR-PPAR-gamma | 0.705 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.339 |
MDCK | 0.0000247 |
BBB | 0.019 |
PPB | 1.00871 |
VDSS | 1.931 |
FU | 0.0155902 |
CYP1A2-inh | 0.226 |
CYP1A2-sub | 0.607 |
CYP2c19-inh | 0.735 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.753 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.207 |
CL | 2.8 |
T12 | 0.097 |
hERG | 0.001 |
Ames | 0.74 |
ROA | 0.747 |
SkinSen | 0.675 |
Carcinogencity | 0.224 |
EI | 0.923 |
Respiratory | 0.945 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.686162 |