Chemoinformaics analysis of 9-Heptacosene
Molecular Weight | 378.729 | nRot | 23 |
Heavy Atom Molecular Weight | 324.297 | nRig | 1 |
Exact Molecular Weight | 378.423 | nRing | 0 |
Solubility: LogS | -7.778 | nHRing | 0 |
Solubility: LogP | 12.287 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 81.0968 |
nHD | 0 | BPOL | 54.1732 |
QED | 0.122 |
Synth | 1.667 |
Natural Product Likeliness | 0.478 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.129 |
MDCK | 0.00000447 |
BBB | 0.008 |
PPB | 1.01335 |
VDSS | 5.556 |
FU | 0.0106955 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.034 |
CYP3a4-inh | 0.175 |
CYP3a4-sub | 0.015 |
CL | 4.376 |
T12 | 0.012 |
hERG | 0.25 |
Ames | 0.006 |
ROA | 0.01 |
SkinSen | 0.981 |
Carcinogencity | 0.025 |
EI | 0.928 |
Respiratory | 0.068 |
NR-Aromatase | 0.164 |
Antiviral | No |
Prediction | 0.630914 |