Chemoinformaics analysis of 1-Triacontene
Molecular Weight | 420.81 | nRot | 27 |
Heavy Atom Molecular Weight | 360.33 | nRig | 1 |
Exact Molecular Weight | 420.47 | nRing | 0 |
Solubility: LogS | -7.998 | nHRing | 0 |
Solubility: LogP | 13.593 | 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 | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 90.1076 |
nHD | 0 | BPOL | 60.1924 |
QED | 0.091 |
Synth | 1.718 |
Natural Product Likeliness | 0.339 |
NR-PPAR-gamma | 0.07 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.313 |
MDCK | 0.00000306 |
BBB | 0.004 |
PPB | 1.02043 |
VDSS | 5.271 |
FU | 0.00513501 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.014 |
CL | 4.165 |
T12 | 0.005 |
hERG | 0.358 |
Ames | 0.014 |
ROA | 0.011 |
SkinSen | 0.986 |
Carcinogencity | 0.02 |
EI | 0.931 |
Respiratory | 0.123 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.792 |