Chemoinformaics analysis of 4-Decyne
Molecular Weight | 138.254 | nRot | 4 |
Heavy Atom Molecular Weight | 120.11 | nRig | 1 |
Exact Molecular Weight | 138.141 | nRing | 0 |
Solubility: LogS | -4.292 | nHRing | 0 |
Solubility: LogP | 4.176 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 28.7023 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.412 |
Synth | 2.432 |
Natural Product Likeliness | 1.096 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.892 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.353 |
MDCK | 0.0000129 |
BBB | 0.933 |
PPB | 0.962712 |
VDSS | 2.054 |
FU | 0.006172 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.628 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.748 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.256 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.372 |
CYP3a4-sub | 0.137 |
CL | 8.371 |
T12 | 0.466 |
hERG | 0.043 |
Ames | 0.007 |
ROA | 0.05 |
SkinSen | 0.911 |
Carcinogencity | 0.139 |
EI | 0.976 |
Respiratory | 0.335 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.940109 |