Chemoinformaics analysis of 10-Heneicosene (c,t)
Molecular Weight | 294.567 | nRot | 17 |
Heavy Atom Molecular Weight | 252.231 | nRig | 1 |
Exact Molecular Weight | 294.329 | nRing | 0 |
Solubility: LogS | -7.195 | nHRing | 0 |
Solubility: LogP | 9.66 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 63.0753 |
nHD | 0 | BPOL | 42.1347 |
QED | 0.187 |
Synth | 1.715 |
Natural Product Likeliness | 0.614 |
NR-PPAR-gamma | 0.069 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.004 |
MDCK | 0.00000922 |
BBB | 0.025 |
PPB | 1.00211 |
VDSS | 5.474 |
FU | 0.00957746 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.271 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.426 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.228 |
CYP3a4-sub | 0.03 |
CL | 3.119 |
T12 | 0.115 |
hERG | 0.254 |
Ames | 0.002 |
ROA | 0.015 |
SkinSen | 0.965 |
Carcinogencity | 0.023 |
EI | 0.928 |
Respiratory | 0.161 |
NR-Aromatase | 0.095 |
Antiviral | No |
Prediction | 0.64807 |