Chemoinformaics analysis of TRICOSANOIC-ACID
Molecular Weight | 354.619 | nRot | 21 |
Heavy Atom Molecular Weight | 308.251 | nRig | 1 |
Exact Molecular Weight | 354.35 | nRing | 0 |
Solubility: LogS | -6.662 | nHRing | 0 |
Solubility: LogP | 9.589 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | 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 | 70.6865 |
nHD | 1 | BPOL | 47.0155 |
QED | 0.21 |
Synth | 1.665 |
Natural Product Likeliness | 0.277 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.165 |
MDCK | 0.000012 |
BBB | 0.008 |
PPB | 0.989378 |
VDSS | 1.298 |
FU | 0.00713922 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.229 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.028 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.008 |
CL | 2.715 |
T12 | 0.24 |
hERG | 0.167 |
Ames | 0.005 |
ROA | 0.014 |
SkinSen | 0.953 |
Carcinogencity | 0.033 |
EI | 0.928 |
Respiratory | 0.862 |
NR-Aromatase | 0.108 |
Antiviral | No |
Prediction | 0.570661 |