Chemoinformaics analysis of Dotriacontanoic acid
Molecular Weight | 480.862 | nRot | 30 |
Heavy Atom Molecular Weight | 416.35 | nRig | 6 |
Exact Molecular Weight | 480.491 | nRing | 0 |
Solubility: LogS | -1.29 | nHRing | 0 |
Solubility: LogP | 1.113 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 97.7188 |
nHD | 1 | BPOL | 65.0732 |
QED | 0.477 |
Synth | 3.02 |
Natural Product Likeliness | 2.003 |
NR-PPAR-gamma | 0.754 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.064 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.346 |
MDCK | 0.00009 |
BBB | 0.99 |
PPB | 0.321672 |
VDSS | 0.691 |
FU | 0.632952 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.453 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.751 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.442 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.268 |
CL | 10.446 |
T12 | 0.817 |
hERG | 0.009 |
Ames | 0.062 |
ROA | 0.016 |
SkinSen | 0.587 |
Carcinogencity | 0.799 |
EI | 0.909 |
Respiratory | 0.091 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.624666 |