Chemoinformaics analysis of 23-METHYL-3-DOTRIACONTANONE
Molecular Weight | 478.89 | nRot | 29 |
Heavy Atom Molecular Weight | 412.362 | nRig | 1 |
Exact Molecular Weight | 478.511 | nRing | 0 |
Solubility: LogS | -7.733 | nHRing | 0 |
Solubility: LogP | 13.054 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | 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 | 99.9203 |
nHD | 0 | BPOL | 67.0797 |
QED | 0.098 |
Synth | 2.573 |
Natural Product Likeliness | 0.518 |
NR-PPAR-gamma | 0.218 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.332 |
MDCK | 0.00000302 |
BBB | 0.003 |
PPB | 0.993586 |
VDSS | 3.684 |
FU | 0.0056317 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.973 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.021 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.014 |
CL | 4.769 |
T12 | 0.017 |
hERG | 0.63 |
Ames | 0.005 |
ROA | 0.006 |
SkinSen | 0.971 |
Carcinogencity | 0.013 |
EI | 0.898 |
Respiratory | 0.702 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.607754 |