Chemoinformaics analysis of 2-Octylcyclopropene-1-Heptanol
Molecular Weight | 266.469 | nRot | 14 |
Heavy Atom Molecular Weight | 232.197 | nRig | 3 |
Exact Molecular Weight | 266.261 | nRing | 1 |
Solubility: LogS | -5.405 | nHRing | 0 |
Solubility: LogP | 6.259 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | 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 | 18 | 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 | 53.533 |
nHD | 1 | BPOL | 34.109 |
QED | 0.312 |
Synth | 2.432 |
Natural Product Likeliness | 0.84 |
NR-PPAR-gamma | 0.92 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.134 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.703 |
MDCK | 0.000016 |
BBB | 0.147 |
PPB | 0.970347 |
VDSS | 3.57 |
FU | 0.0123782 |
CYP1A2-inh | 0.377 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.344 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.201 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.341 |
CYP3a4-sub | 0.064 |
CL | 6.619 |
T12 | 0.185 |
hERG | 0.085 |
Ames | 0.005 |
ROA | 0.014 |
SkinSen | 0.95 |
Carcinogencity | 0.067 |
EI | 0.908 |
Respiratory | 0.141 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.619728 |