Chemoinformaics analysis of 8,16-dihydroxy-hexadecanoic acid
Molecular Weight | 288.428 | nRot | 15 |
Heavy Atom Molecular Weight | 256.172 | nRig | 1 |
Exact Molecular Weight | 288.23 | nRing | 0 |
Solubility: LogS | -3.109 | nHRing | 0 |
Solubility: LogP | 3.126 | 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 | 0.403 |
Synth | 2.496 |
Natural Product Likeliness | 0.957 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.091 |
Pgp-sub | 0.006 |
HIA | 0.053 |
CACO-2 | -5.344 |
MDCK | 0.0000482 |
BBB | 0.701 |
PPB | 0.898587 |
VDSS | 0.46 |
FU | 0.0544574 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.182 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.016 |
CL | 7.812 |
T12 | 0.82 |
hERG | 0.027 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.875 |
Carcinogencity | 0.085 |
EI | 0.969 |
Respiratory | 0.057 |
NR-Aromatase | 0.174 |
Antiviral | Yes |
Prediction | 0.653878 |