Chemoinformaics analysis of (Z)-3-Hexenyl decanoate


Molecular Weight 254.414 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -4.642 nHRing 0
Solubility: LogP 5.119 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.277
Synth 2.153
Natural Product Likeliness 0.945
NR-PPAR-gamma 0.186
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.686
MDCK 0.0000292
BBB 0.654
PPB 0.970215
VDSS 1.476
FU 0.0231182
CYP1A2-inh 0.92
CYP1A2-sub 0.393
CYP2c19-inh 0.661
CYP2c19-sub 0.117
CYP2c9-inh 0.512
CYP2c9-sub 0.91
CYP2d6-inh 0.25
CYP2d6-sub 0.421
CYP3a4-inh 0.66
CYP3a4-sub 0.127
CL 6.626
T12 0.847
hERG 0.28
Ames 0.035
ROA 0.069
SkinSen 0.945
Carcinogencity 0.234
EI 0.956
Respiratory 0.482
NR-Aromatase 0.125
Antiviral Yes
Prediction 0.745567