Chemoinformaics analysis of trans-3-Hexenyl acetate
Molecular Weight | 142.198 | nRot | 4 |
Heavy Atom Molecular Weight | 128.086 | nRig | 0 |
Exact Molecular Weight | 142.099 | nRing | 0 |
Solubility: LogS | -7.084 | nHRing | 0 |
Solubility: LogP | 8.415 | 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 | 0.315 |
Synth | 1.095 |
Natural Product Likeliness | 0.153 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.767 |
MDCK | 0.00000864 |
BBB | 0.112 |
PPB | 0.983069 |
VDSS | 3.848 |
FU | 0.0158365 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.247 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.047 |
CL | 4.564 |
T12 | 0.069 |
hERG | 0.233 |
Ames | 0.007 |
ROA | 0.035 |
SkinSen | 0.951 |
Carcinogencity | 0.036 |
EI | 0.939 |
Respiratory | 0.51 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.950314 |