Chemoinformaics analysis of [(2E)-3-(ACETYLOXYMETHYL)-7-METHYLOCTA-2,6-DIENYL] ACETATE


Molecular Weight 254.326 nRot 7
Heavy Atom Molecular Weight 232.15 nRig 24
Exact Molecular Weight 254.152 nRing 0
Solubility: LogS -3.964 nHRing 0
Solubility: LogP -0.164 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 4 No. of Arom Bond 0
nHA 4 APOL 41.2574
nHD 0 BPOL 27.2786
QED 0.33
Synth 3.924
Natural Product Likeliness 1.672
NR-PPAR-gamma 0.874
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.879
HIA 0.885
CACO-2 -6.078
MDCK 0.0000361
BBB 0.218
PPB 0.830954
VDSS 0.831
FU 0.146063
CYP1A2-inh 0.038
CYP1A2-sub 0.084
CYP2c19-inh 0.019
CYP2c19-sub 0.065
CYP2c9-inh 0.011
CYP2c9-sub 0.418
CYP2d6-inh 0.047
CYP2d6-sub 0.206
CYP3a4-inh 0.06
CYP3a4-sub 0.028
CL 4.221
T12 0.655
hERG 0.016
Ames 0.601
ROA 0.588
SkinSen 0.079
Carcinogencity 0.195
EI 0.011
Respiratory 0.047
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.779941