Chemoinformaics analysis of Oct-2-en-3-ol
Molecular Weight | 128.215 | nRot | 4 |
Heavy Atom Molecular Weight | 112.087 | nRig | 1 |
Exact Molecular Weight | 128.12 | nRing | 0 |
Solubility: LogS | -1.7 | nHRing | 0 |
Solubility: LogP | 2.331 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.8307 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.52 |
Synth | 1.842 |
Natural Product Likeliness | 1.024 |
NR-PPAR-gamma | 0.531 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.108 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.333 |
MDCK | 0.0000212 |
BBB | 0.998 |
PPB | 0.632592 |
VDSS | 0.701 |
FU | 0.358347 |
CYP1A2-inh | 0.659 |
CYP1A2-sub | 0.902 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.677 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.713 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.667 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.182 |
CL | 8.222 |
T12 | 0.878 |
hERG | 0.03 |
Ames | 0.015 |
ROA | 0.047 |
SkinSen | 0.219 |
Carcinogencity | 0.045 |
EI | 0.975 |
Respiratory | 0.284 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.956514 |