Chemoinformaics analysis of (E)-DODEC-2-EN-1-OL


Molecular Weight 184.323 nRot 9
Heavy Atom Molecular Weight 160.131 nRig 1
Exact Molecular Weight 184.183 nRing 0
Solubility: LogS -3.698 nHRing 0
Solubility: LogP 3.868 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 36.845
nHD 1 BPOL 24.077
QED 0.471
Synth 2.479
Natural Product Likeliness 0.774
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.258
MDCK 0.0000268
BBB 0.873
PPB 0.686583
VDSS 1.093
FU 0.260121
CYP1A2-inh 0.961
CYP1A2-sub 0.476
CYP2c19-inh 0.716
CYP2c19-sub 0.819
CYP2c9-inh 0.639
CYP2c9-sub 0.425
CYP2d6-inh 0.026
CYP2d6-sub 0.123
CYP3a4-inh 0.128
CYP3a4-sub 0.321
CL 11.029
T12 0.328
hERG 0.036
Ames 0.007
ROA 0.055
SkinSen 0.604
Carcinogencity 0.128
EI 0.981
Respiratory 0.428
NR-Aromatase 0.008
Antiviral No
Prediction 0.536767