Chemoinformaics analysis of (E)-oct-1-en-1-ol
Molecular Weight | 128.215 | nRot | 5 |
Heavy Atom Molecular Weight | 112.087 | nRig | 1 |
Exact Molecular Weight | 128.12 | nRing | 0 |
Solubility: LogS | -2.253 | nHRing | 0 |
Solubility: LogP | 2.674 | 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 | 0.397 |
Synth | 1.946 |
Natural Product Likeliness | 1.541 |
NR-PPAR-gamma | 0.109 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.442 |
MDCK | 0.0000208 |
BBB | 0.994 |
PPB | 0.378458 |
VDSS | 1.617 |
FU | 0.566276 |
CYP1A2-inh | 0.741 |
CYP1A2-sub | 0.712 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.481 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.809 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.115 |
CL | 6.209 |
T12 | 0.595 |
hERG | 0.157 |
Ames | 0.273 |
ROA | 0.057 |
SkinSen | 0.962 |
Carcinogencity | 0.409 |
EI | 0.986 |
Respiratory | 0.964 |
NR-Aromatase | 0.028 |
Antiviral | No |
Prediction | 0.955514 |