Chemoinformaics analysis of 1-Tetracontanol
Molecular Weight | 579.095 | nRot | 38 |
Heavy Atom Molecular Weight | 496.439 | nRig | 0 |
Exact Molecular Weight | 578.637 | nRing | 0 |
Solubility: LogS | -8.223 | nHRing | 0 |
Solubility: LogP | 16.576 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | 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 | 122.279 |
nHD | 1 | BPOL | 82.263 |
QED | 0.072 |
Synth | 1.624 |
Natural Product Likeliness | 0.183 |
NR-PPAR-gamma | 0.061 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.767 |
MDCK | 0.000000443 |
BBB | 0 |
PPB | 1.05187 |
VDSS | 6.165 |
FU | 0.00400826 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.003 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.003 |
CL | 4.458 |
T12 | 0.002 |
hERG | 0.799 |
Ames | 0.01 |
ROA | 0.002 |
SkinSen | 0.991 |
Carcinogencity | 0.007 |
EI | 0.911 |
Respiratory | 0.11 |
NR-Aromatase | 0.035 |
Antiviral | No |
Prediction | 0.518301 |