Chemoinformaics analysis of [(E)-DODEC-2-ENYL] ACETATE


Molecular Weight 226.36 nRot 10
Heavy Atom Molecular Weight 200.152 nRig 29
Exact Molecular Weight 226.193 nRing 0
Solubility: LogS -3.646 nHRing 0
Solubility: LogP 3.27 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 42.3206
nHD 0 BPOL 28.6874
QED 0.47
Synth 6.112
Natural Product Likeliness 1.024
NR-PPAR-gamma 0.014
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.904
Pgp-sub 0.954
HIA 0.9
CACO-2 -5.238
MDCK 0.00000323
BBB 0.458
PPB 0.82523
VDSS 0.724
FU 0.148854
CYP1A2-inh 0.004
CYP1A2-sub 0.075
CYP2c19-inh 0.105
CYP2c19-sub 0.864
CYP2c9-inh 0.322
CYP2c9-sub 0.516
CYP2d6-inh 0.014
CYP2d6-sub 0.456
CYP3a4-inh 0.923
CYP3a4-sub 0.774
CL 10.586
T12 0.771
hERG 0.01
Ames 0.011
ROA 0.823
SkinSen 0.033
Carcinogencity 0.531
EI 0.004
Respiratory 0.066
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.78799