Chemoinformaics analysis of 9-Hydroxy-dodecanoic acid
Molecular Weight | 216.321 | nRot | 10 |
Heavy Atom Molecular Weight | 192.129 | nRig | 1 |
Exact Molecular Weight | 216.173 | nRing | 0 |
Solubility: LogS | -2.514 | nHRing | 0 |
Solubility: LogP | 2.951 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 38.449 |
nHD | 2 | BPOL | 24.945 |
QED | 0.552 |
Synth | 2.38 |
Natural Product Likeliness | 1.224 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.08 |
Pgp-sub | 0.032 |
HIA | 0.024 |
CACO-2 | -5.074 |
MDCK | 0.0000378 |
BBB | 0.877 |
PPB | 0.884288 |
VDSS | 0.287 |
FU | 0.107555 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.538 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.587 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.973 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.028 |
CL | 8.417 |
T12 | 0.817 |
hERG | 0.018 |
Ames | 0.006 |
ROA | 0.008 |
SkinSen | 0.447 |
Carcinogencity | 0.076 |
EI | 0.974 |
Respiratory | 0.11 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.727551 |