Chemoinformaics analysis of heptadeca-1-cis-8-cis-15-triene-11,13-diyne
Molecular Weight | 226.363 | nRot | 7 |
Heavy Atom Molecular Weight | 204.187 | nRig | 5 |
Exact Molecular Weight | 226.172 | nRing | 0 |
Solubility: LogS | -6.287 | nHRing | 0 |
Solubility: LogP | 5.748 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 43.0594 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.337 |
Synth | 3.575 |
Natural Product Likeliness | 3.016 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.2 |
MDCK | 0.0000616 |
BBB | 0.002 |
PPB | 1.0219 |
VDSS | 2.031 |
FU | 0.0100739 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.927 |
CYP2c19-sub | 0.422 |
CYP2c9-inh | 0.89 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.886 |
CYP2d6-sub | 0.382 |
CYP3a4-inh | 0.931 |
CYP3a4-sub | 0.185 |
CL | 4.898 |
T12 | 0.261 |
hERG | 0.002 |
Ames | 0.273 |
ROA | 0.024 |
SkinSen | 0.973 |
Carcinogencity | 0.714 |
EI | 0.991 |
Respiratory | 0.465 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.774749 |