Chemoinformaics analysis of triacontanal
Molecular Weight | 436.809 | nRot | 28 |
Heavy Atom Molecular Weight | 376.329 | nRig | 1 |
Exact Molecular Weight | 436.464 | nRing | 0 |
Solubility: LogS | -7.38 | nHRing | 0 |
Solubility: LogP | 12.449 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | 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 | 30 | 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 | 90.9096 |
nHD | 0 | BPOL | 61.0604 |
QED | 0.088 |
Synth | 1.751 |
Natural Product Likeliness | 0.447 |
NR-PPAR-gamma | 0.154 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.364 |
MDCK | 0.00000273 |
BBB | 0.002 |
PPB | 0.978775 |
VDSS | 5.198 |
FU | 0.00635098 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.243 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.01 |
CL | 4.016 |
T12 | 0.011 |
hERG | 0.761 |
Ames | 0.016 |
ROA | 0.006 |
SkinSen | 0.99 |
Carcinogencity | 0.029 |
EI | 0.924 |
Respiratory | 0.916 |
NR-Aromatase | 0.09 |
Antiviral | No |
Prediction | 0.792 |