Chemoinformaics analysis of (Z)-Hex-2-enyl acetate
Molecular Weight | 142.198 | nRot | 4 |
Heavy Atom Molecular Weight | 128.086 | nRig | 14 |
Exact Molecular Weight | 142.099 | nRing | 0 |
Solubility: LogS | -2.814 | nHRing | 0 |
Solubility: LogP | 1.918 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.2991 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.205 |
Synth | 3 |
Natural Product Likeliness | -0.254 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.682 |
Pgp-sub | 0.99 |
HIA | 0.844 |
CACO-2 | -4.671 |
MDCK | 0.0000315 |
BBB | 0.784 |
PPB | 0.977055 |
VDSS | 1.7 |
FU | 0.0114753 |
CYP1A2-inh | 0.413 |
CYP1A2-sub | 0.276 |
CYP2c19-inh | 0.286 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.616 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.796 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.147 |
CL | 1.142 |
T12 | 0.702 |
hERG | 0.005 |
Ames | 0.949 |
ROA | 0.237 |
SkinSen | 0.948 |
Carcinogencity | 0.949 |
EI | 0.969 |
Respiratory | 0.935 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.950314 |