Chemoinformaics analysis of Dotriacontanol
Molecular Weight | 466.879 | nRot | 30 |
Heavy Atom Molecular Weight | 400.351 | nRig | 0 |
Exact Molecular Weight | 466.511 | nRing | 0 |
Solubility: LogS | -7.729 | nHRing | 0 |
Solubility: LogP | 13.446 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | 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 | 32 | 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 | 98.2503 |
nHD | 1 | BPOL | 66.2117 |
QED | 0.104 |
Synth | 1.522 |
Natural Product Likeliness | 0.227 |
NR-PPAR-gamma | 0.142 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.491 |
MDCK | 0.00000162 |
BBB | 0.001 |
PPB | 1.00492 |
VDSS | 5.077 |
FU | 0.00706062 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.007 |
CL | 4.73 |
T12 | 0.007 |
hERG | 0.68 |
Ames | 0.008 |
ROA | 0.005 |
SkinSen | 0.984 |
Carcinogencity | 0.013 |
EI | 0.913 |
Respiratory | 0.229 |
NR-Aromatase | 0.09 |
Antiviral | No |
Prediction | 0.625037 |