Chemoinformaics analysis of [(Z)-HEX-3-ENYL] OCTANOATE


Molecular Weight 226.36 nRot 10
Heavy Atom Molecular Weight 200.152 nRig 12
Exact Molecular Weight 226.193 nRing 0
Solubility: LogS -4.849 nHRing 0
Solubility: LogP 4.664 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 0.543
Synth 4.359
Natural Product Likeliness 2.258
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.129
Pgp-sub 0
HIA 0.002
CACO-2 -4.439
MDCK 0.00000821
BBB 0.12
PPB 0.911835
VDSS 2.323
FU 0.0892483
CYP1A2-inh 0.911
CYP1A2-sub 0.697
CYP2c19-inh 0.859
CYP2c19-sub 0.88
CYP2c9-inh 0.725
CYP2c9-sub 0.407
CYP2d6-inh 0.805
CYP2d6-sub 0.277
CYP3a4-inh 0.867
CYP3a4-sub 0.495
CL 12.848
T12 0.198
hERG 0.014
Ames 0.004
ROA 0.052
SkinSen 0.919
Carcinogencity 0.824
EI 0.838
Respiratory 0.899
NR-Aromatase 0.461
Antiviral Yes
Prediction 0.784263