Chemoinformaics analysis of 22-HYDROXYTETRATRIACONTAN-13-ONE
Molecular Weight | 508.916 | nRot | 31 |
Heavy Atom Molecular Weight | 440.372 | nRig | 2 |
Exact Molecular Weight | 508.522 | nRing | 0 |
Solubility: LogS | -1.365 | nHRing | 0 |
Solubility: LogP | 1.886 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | 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 | 103.726 |
nHD | 1 | BPOL | 69.0861 |
QED | 0.53 |
Synth | 3.609 |
Natural Product Likeliness | 0.797 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.266 |
MDCK | 0.0000243 |
BBB | 0.998 |
PPB | 0.823457 |
VDSS | 0.881 |
FU | 0.300864 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.601 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.247 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.348 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.279 |
CL | 11.278 |
T12 | 0.874 |
hERG | 0.005 |
Ames | 0.107 |
ROA | 0.05 |
SkinSen | 0.073 |
Carcinogencity | 0.043 |
EI | 0.964 |
Respiratory | 0.142 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.581081 |