Chemoinformaics analysis of DOTRIACONTANOIC ACID
Molecular Weight | 480.862 | nRot | 30 |
Heavy Atom Molecular Weight | 416.35 | nRig | 1 |
Exact Molecular Weight | 480.491 | nRing | 0 |
Solubility: LogS | -7.333 | nHRing | 0 |
Solubility: LogP | 13.095 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 97.7188 |
nHD | 1 | BPOL | 65.0732 |
QED | 0.104 |
Synth | 1.729 |
Natural Product Likeliness | 0.204 |
NR-PPAR-gamma | 0.901 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.297 |
MDCK | 0.00000267 |
BBB | 0.001 |
PPB | 1.01122 |
VDSS | 2.969 |
FU | 0.00398035 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.003 |
CL | 2.884 |
T12 | 0.056 |
hERG | 0.449 |
Ames | 0.005 |
ROA | 0.005 |
SkinSen | 0.975 |
Carcinogencity | 0.017 |
EI | 0.908 |
Respiratory | 0.586 |
NR-Aromatase | 0.087 |
Antiviral | No |
Prediction | 0.624666 |