Chemoinformaics analysis of Phenylheptatriyne
Molecular Weight | 164.207 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 9 |
Exact Molecular Weight | 164.063 | nRing | 1 |
Solubility: LogS | -4.968 | nHRing | 0 |
Solubility: LogP | 4.516 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 27.0443 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.515 |
Synth | 2.812 |
Natural Product Likeliness | 0.905 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.05 |
Pgp-sub | 0 |
HIA | 0.058 |
CACO-2 | -3.94 |
MDCK | 0.0000691 |
BBB | 0.003 |
PPB | 1.01106 |
VDSS | 1.783 |
FU | 0.0231784 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.884 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.397 |
CYP3a4-inh | 0.615 |
CYP3a4-sub | 0.291 |
CL | 8.463 |
T12 | 0.102 |
hERG | 0.002 |
Ames | 0.575 |
ROA | 0.031 |
SkinSen | 0.961 |
Carcinogencity | 0.526 |
EI | 0.996 |
Respiratory | 0.82 |
NR-Aromatase | 0.947 |
Antiviral | No |
Prediction | 0.583205 |