Chemoinformaics analysis of 7-HYDROXYTRIACONTAN-5-ONE
Molecular Weight | 452.808 | nRot | 27 |
Heavy Atom Molecular Weight | 392.328 | nRig | 24 |
Exact Molecular Weight | 452.459 | nRing | 0 |
Solubility: LogS | -3.524 | nHRing | 0 |
Solubility: LogP | 2.408 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 2 | APOL | 91.7116 |
nHD | 1 | BPOL | 61.0604 |
QED | 0.64 |
Synth | 4.984 |
Natural Product Likeliness | 1.911 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.616 |
Pgp-sub | 0.985 |
HIA | 0.331 |
CACO-2 | -4.942 |
MDCK | 0.0000319 |
BBB | 0.99 |
PPB | 0.678304 |
VDSS | 2.632 |
FU | 0.349083 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.977 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.886 |
CYP3a4-sub | 0.677 |
CL | 6.407 |
T12 | 0.042 |
hERG | 0.044 |
Ames | 0.024 |
ROA | 0.92 |
SkinSen | 0.041 |
Carcinogencity | 0.842 |
EI | 0.032 |
Respiratory | 0.947 |
NR-Aromatase | 0.839 |
Antiviral | No |
Prediction | 0.565606 |