Chemoinformaics analysis of DEC-9-EN-1-OL
Molecular Weight | 156.269 | nRot | 8 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 156.151 | nRing | 0 |
Solubility: LogS | -2.169 | nHRing | 0 |
Solubility: LogP | 2.696 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.8379 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.575 |
Synth | 3.825 |
Natural Product Likeliness | 2.906 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.231 |
MDCK | 0.0000202 |
BBB | 0.877 |
PPB | 0.788171 |
VDSS | 1.471 |
FU | 0.234555 |
CYP1A2-inh | 0.314 |
CYP1A2-sub | 0.614 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.286 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.312 |
CL | 11.895 |
T12 | 0.492 |
hERG | 0.006 |
Ames | 0.009 |
ROA | 0.019 |
SkinSen | 0.056 |
Carcinogencity | 0.939 |
EI | 0.926 |
Respiratory | 0.016 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.91695 |