Chemoinformaics analysis of Hexatriacontanoic acid
Molecular Weight | 536.97 | nRot | 34 |
Heavy Atom Molecular Weight | 464.394 | nRig | 21 |
Exact Molecular Weight | 536.553 | nRing | 0 |
Solubility: LogS | -3.071 | nHRing | 0 |
Solubility: LogP | 2.977 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 109.733 |
nHD | 1 | BPOL | 73.0989 |
QED | 0.827 |
Synth | 3.968 |
Natural Product Likeliness | 1 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.079 |
Pgp-sub | 0.471 |
HIA | 0.004 |
CACO-2 | -4.776 |
MDCK | 0.0000135 |
BBB | 0.492 |
PPB | 0.496512 |
VDSS | 1.419 |
FU | 0.416275 |
CYP1A2-inh | 0.186 |
CYP1A2-sub | 0.916 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.706 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.243 |
CYP3a4-sub | 0.896 |
CL | 7.362 |
T12 | 0.357 |
hERG | 0.696 |
Ames | 0.017 |
ROA | 0.758 |
SkinSen | 0.102 |
Carcinogencity | 0.113 |
EI | 0.016 |
Respiratory | 0.965 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.606869 |