Chemoinformaics analysis of Tetratriacontanoic acid
Molecular Weight | 508.916 | nRot | 32 |
Heavy Atom Molecular Weight | 440.372 | nRig | 31 |
Exact Molecular Weight | 508.522 | nRing | 0 |
Solubility: LogS | -2.665 | nHRing | 0 |
Solubility: LogP | 4.012 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | 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 | 103.726 |
nHD | 1 | BPOL | 69.0861 |
QED | 0.478 |
Synth | 4.151 |
Natural Product Likeliness | 1.32 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.784 |
Pgp-sub | 0.947 |
HIA | 0.004 |
CACO-2 | -5.591 |
MDCK | 0.00000995 |
BBB | 0.881 |
PPB | 0.937169 |
VDSS | 2.222 |
FU | 0.047187 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.667 |
CYP2d6-sub | 0.939 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.926 |
CL | 4.735 |
T12 | 0.249 |
hERG | 0.974 |
Ames | 0.033 |
ROA | 0.848 |
SkinSen | 0.65 |
Carcinogencity | 0.031 |
EI | 0.007 |
Respiratory | 0.934 |
NR-Aromatase | 0.519 |
Antiviral | No |
Prediction | 0.622537 |