Chemoinformaics analysis of decenoic-acid
Molecular Weight | 130.231 | nRot | 5 |
Heavy Atom Molecular Weight | 112.087 | nRig | 20 |
Exact Molecular Weight | 130.136 | nRing | 0 |
Solubility: LogS | -2.14 | nHRing | 0 |
Solubility: LogP | 1.069 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | 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 | 18 | 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 | 26.1643 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.823 |
Synth | 3.728 |
Natural Product Likeliness | 0.938 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.023 |
HIA | 0.007 |
CACO-2 | -4.814 |
MDCK | 0.00000908 |
BBB | 0.775 |
PPB | 0.482074 |
VDSS | 2.131 |
FU | 0.634304 |
CYP1A2-inh | 0.333 |
CYP1A2-sub | 0.722 |
CYP2c19-inh | 0.156 |
CYP2c19-sub | 0.563 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.756 |
CYP2d6-inh | 0.865 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.146 |
CYP3a4-sub | 0.724 |
CL | 12.791 |
T12 | 0.452 |
hERG | 0.383 |
Ames | 0.743 |
ROA | 0.818 |
SkinSen | 0.59 |
Carcinogencity | 0.344 |
EI | 0.01 |
Respiratory | 0.801 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.94517 |