Chemoinformaics analysis of 2,2,7-TRIMETHYL-3-OCTYNE
Molecular Weight | 152.281 | nRot | 2 |
Heavy Atom Molecular Weight | 132.121 | nRig | 1 |
Exact Molecular Weight | 152.156 | nRing | 0 |
Solubility: LogS | -4.815 | nHRing | 0 |
Solubility: LogP | 4.633 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 31.7059 |
nHD | 0 | BPOL | 20.0641 |
QED | 0.531 |
Synth | 2.849 |
Natural Product Likeliness | 0.632 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.807 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.357 |
MDCK | 0.0000163 |
BBB | 0.771 |
PPB | 0.969217 |
VDSS | 2.035 |
FU | 0.00815767 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.951 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.884 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.389 |
CYP3a4-inh | 0.311 |
CYP3a4-sub | 0.223 |
CL | 8.849 |
T12 | 0.354 |
hERG | 0.011 |
Ames | 0.006 |
ROA | 0.032 |
SkinSen | 0.424 |
Carcinogencity | 0.107 |
EI | 0.985 |
Respiratory | 0.093 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.824557 |