Chemoinformaics analysis of 9-HYDROXYDECANOIC ACID
Molecular Weight | 188.267 | nRot | 8 |
Heavy Atom Molecular Weight | 168.107 | nRig | 16 |
Exact Molecular Weight | 188.141 | nRing | 0 |
Solubility: LogS | -4.619 | nHRing | 0 |
Solubility: LogP | 4.476 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 32.4419 |
nHD | 2 | BPOL | 20.9321 |
QED | 0.596 |
Synth | 4.082 |
Natural Product Likeliness | 2.969 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.615 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.661 |
MDCK | 0.0000207 |
BBB | 0.566 |
PPB | 0.942898 |
VDSS | 2.5 |
FU | 0.0551917 |
CYP1A2-inh | 0.476 |
CYP1A2-sub | 0.701 |
CYP2c19-inh | 0.363 |
CYP2c19-sub | 0.519 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.589 |
CYP2d6-inh | 0.372 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.402 |
CYP3a4-sub | 0.314 |
CL | 11.59 |
T12 | 0.137 |
hERG | 0.014 |
Ames | 0.017 |
ROA | 0.543 |
SkinSen | 0.053 |
Carcinogencity | 0.604 |
EI | 0.037 |
Respiratory | 0.9 |
NR-Aromatase | 0.443 |
Antiviral | No |
Prediction | 0.8556 |