Chemoinformaics analysis of HEPT-1-ENYL ACETATE
Molecular Weight | 156.225 | nRot | 5 |
Heavy Atom Molecular Weight | 140.097 | nRig | 2 |
Exact Molecular Weight | 156.115 | nRing | 0 |
Solubility: LogS | -2.183 | nHRing | 0 |
Solubility: LogP | 2.922 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.3027 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.347 |
Synth | 2.516 |
Natural Product Likeliness | 2.26 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.005 |
CACO-2 | -4.551 |
MDCK | 0.0000296 |
BBB | 0.998 |
PPB | 0.643201 |
VDSS | 0.895 |
FU | 0.488475 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.247 |
CYP2c19-inh | 0.405 |
CYP2c19-sub | 0.685 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.358 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.19 |
CYP3a4-sub | 0.254 |
CL | 5.603 |
T12 | 0.762 |
hERG | 0.013 |
Ames | 0.002 |
ROA | 0.016 |
SkinSen | 0.959 |
Carcinogencity | 0.915 |
EI | 0.979 |
Respiratory | 0.374 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.944222 |