Chemoinformaics analysis of (Z)-5-DODECENYL-ACETATE


Molecular Weight 226.36 nRot 10
Heavy Atom Molecular Weight 200.152 nRig 2
Exact Molecular Weight 226.193 nRing 0
Solubility: LogS -4.714 nHRing 0
Solubility: LogP 5.236 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 0.316
Synth 2.092
Natural Product Likeliness 1.119
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.012
HIA 0.003
CACO-2 -4.497
MDCK 0.0000245
BBB 0.592
PPB 0.959187
VDSS 1.188
FU 0.0537945
CYP1A2-inh 0.975
CYP1A2-sub 0.19
CYP2c19-inh 0.701
CYP2c19-sub 0.089
CYP2c9-inh 0.533
CYP2c9-sub 0.817
CYP2d6-inh 0.127
CYP2d6-sub 0.107
CYP3a4-inh 0.39
CYP3a4-sub 0.111
CL 4.015
T12 0.402
hERG 0.109
Ames 0.006
ROA 0.014
SkinSen 0.958
Carcinogencity 0.241
EI 0.985
Respiratory 0.22
NR-Aromatase 0.047
Antiviral Yes
Prediction 0.78799