Chemoinformaics analysis of 12-TRICOSANOL
Molecular Weight | 340.636 | nRot | 20 |
Heavy Atom Molecular Weight | 292.252 | nRig | 0 |
Exact Molecular Weight | 340.371 | nRing | 0 |
Solubility: LogS | -6.963 | nHRing | 0 |
Solubility: LogP | 9.429 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 71.2181 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.221 |
Synth | 1.727 |
Natural Product Likeliness | 0.53 |
NR-PPAR-gamma | 0.302 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.881 |
HIA | 0.004 |
CACO-2 | -4.856 |
MDCK | 0.000011 |
BBB | 0.02 |
PPB | 0.980058 |
VDSS | 2.669 |
FU | 0.013861 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.207 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.156 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.026 |
CL | 5.487 |
T12 | 0.042 |
hERG | 0.4 |
Ames | 0.004 |
ROA | 0.012 |
SkinSen | 0.958 |
Carcinogencity | 0.023 |
EI | 0.948 |
Respiratory | 0.353 |
NR-Aromatase | 0.103 |
Antiviral | No |
Prediction | 0.789536 |