Chemoinformaics analysis of 9-Nonacosene
Molecular Weight | 406.783 | nRot | 25 |
Heavy Atom Molecular Weight | 348.319 | nRig | 1 |
Exact Molecular Weight | 406.454 | nRing | 0 |
Solubility: LogS | -7.916 | nHRing | 0 |
Solubility: LogP | 13.076 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | 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 | 87.104 |
nHD | 0 | BPOL | 58.186 |
QED | 0.104 |
Synth | 1.667 |
Natural Product Likeliness | 0.445 |
NR-PPAR-gamma | 0.071 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.192 |
MDCK | 0.00000379 |
BBB | 0.004 |
PPB | 1.02319 |
VDSS | 5.811 |
FU | 0.0091368 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.161 |
CYP3a4-sub | 0.012 |
CL | 4.287 |
T12 | 0.008 |
hERG | 0.271 |
Ames | 0.006 |
ROA | 0.008 |
SkinSen | 0.983 |
Carcinogencity | 0.021 |
EI | 0.926 |
Respiratory | 0.066 |
NR-Aromatase | 0.149 |
Antiviral | No |
Prediction | 0.7582 |