Chemoinformaics analysis of (S)-nonacosan-10-ol
Molecular Weight | 424.798 | nRot | 26 |
Heavy Atom Molecular Weight | 364.318 | nRig | 0 |
Exact Molecular Weight | 424.464 | nRing | 0 |
Solubility: LogS | -7.519 | nHRing | 0 |
Solubility: LogP | 12.022 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 29 | 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 | 89.2396 |
nHD | 1 | BPOL | 60.1924 |
QED | 0.137 |
Synth | 2.14 |
Natural Product Likeliness | 0.424 |
NR-PPAR-gamma | 0.376 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.004 |
CACO-2 | -5.169 |
MDCK | 0.00000441 |
BBB | 0.005 |
PPB | 0.992533 |
VDSS | 3.325 |
FU | 0.0102752 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.107 |
CYP2d6-sub | 0.018 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.012 |
CL | 5.128 |
T12 | 0.016 |
hERG | 0.56 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.978 |
Carcinogencity | 0.018 |
EI | 0.918 |
Respiratory | 0.387 |
NR-Aromatase | 0.105 |
Antiviral | No |
Prediction | 0.718931 |