Chemoinformaics analysis of 10,16-Dihydroxyhexadecanoic acid
Molecular Weight | 288.428 | nRot | 15 |
Heavy Atom Molecular Weight | 256.172 | nRig | 1 |
Exact Molecular Weight | 288.23 | nRing | 0 |
Solubility: LogS | -4.829 | nHRing | 0 |
Solubility: LogP | 4.633 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 51.2654 |
nHD | 3 | BPOL | 32.9706 |
QED | 0.419 |
Synth | 1.658 |
Natural Product Likeliness | 0.279 |
NR-PPAR-gamma | 0.055 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.682 |
Pgp-sub | 0.006 |
HIA | 0.002 |
CACO-2 | -4.482 |
MDCK | 0.0000237 |
BBB | 0.666 |
PPB | 0.946184 |
VDSS | 0.568 |
FU | 0.0537519 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.797 |
CYP2c19-sub | 0.208 |
CYP2c9-inh | 0.591 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.291 |
CYP3a4-sub | 0.134 |
CL | 10.204 |
T12 | 0.63 |
hERG | 0.17 |
Ames | 0.005 |
ROA | 0.063 |
SkinSen | 0.926 |
Carcinogencity | 0.161 |
EI | 0.982 |
Respiratory | 0.533 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.661159 |