Chemoinformaics analysis of octadecamethyl
Molecular Weight | 2566.46 | nRot | 0 |
Heavy Atom Molecular Weight | 2245.92 | nRig | 14 |
Exact Molecular Weight | 2564.56 | nRing | 19 |
Solubility: LogS | -5.042 | nHRing | 19 |
Solubility: LogP | 6.153 | No. of Aliphatic Rings | 19 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 24 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 501 | No. of Aliphatic Hetero Cycles | 19 |
No. of Heavy Atom | 183 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 12 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 318 | No. of Saturated Hetero Cycles | 19 |
No. of Carbon atom | 159 | No. of Saturated Rings | 19 |
No. of Nitrogen atom | 24 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 503.97 |
nHD | 0 | BPOL | 360.06 |
QED | 0.485 |
Synth | 5.306 |
Natural Product Likeliness | 0.173 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.71 |
Pgp-sub | 0.174 |
HIA | 1 |
CACO-2 | -6.038 |
MDCK | 0.00000787 |
BBB | 0.044 |
PPB | 0.422663 |
VDSS | 1.79 |
FU | 0.471489 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.999 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.215 |
CYP2d6-inh | 0.158 |
CYP2d6-sub | 0.842 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.977 |
CL | 5.728 |
T12 | 0.821 |
hERG | 0 |
Ames | 0.141 |
ROA | 0.11 |
SkinSen | 0.975 |
Carcinogencity | 0.929 |
EI | 0.946 |
Respiratory | 0.95 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.672102 |