Chemoinformaics analysis of 1,9-Cis-Heptadecadiene-4,6-Diyn-3-Ol
Molecular Weight | 244.378 | nRot | 8 |
Heavy Atom Molecular Weight | 220.186 | nRig | 4 |
Exact Molecular Weight | 244.183 | nRing | 0 |
Solubility: LogS | -5.093 | nHRing | 0 |
Solubility: LogP | 5.514 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 45.195 |
nHD | 1 | BPOL | 24.077 |
QED | 0.391 |
Synth | 3.77 |
Natural Product Likeliness | 2.956 |
NR-PPAR-gamma | 0.797 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -3.974 |
MDCK | 0.0000297 |
BBB | 0.023 |
PPB | 1.00745 |
VDSS | 1.557 |
FU | 0.0116207 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.332 |
CYP2c19-inh | 0.916 |
CYP2c19-sub | 0.414 |
CYP2c9-inh | 0.888 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.446 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.104 |
CL | 6.165 |
T12 | 0.103 |
hERG | 0 |
Ames | 0.517 |
ROA | 0.902 |
SkinSen | 0.948 |
Carcinogencity | 0.75 |
EI | 0.987 |
Respiratory | 0.95 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.842301 |