Chemoinformaics analysis of 5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole


Molecular Weight 288.431 nRot 10
Heavy Atom Molecular Weight 260.207 nRig 11
Exact Molecular Weight 288.209 nRing 2
Solubility: LogS -6.689 nHRing 1
Solubility: LogP 6.733 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 52.0042
nHD 0 BPOL 31.5618
QED 0.494
Synth 2.092
Natural Product Likeliness 0.78
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.043
HIA 0.001
CACO-2 -4.884
MDCK 0.0000191
BBB 0.268
PPB 0.985502
VDSS 2.766
FU 0.0147447
CYP1A2-inh 0.967
CYP1A2-sub 0.183
CYP2c19-inh 0.857
CYP2c19-sub 0.095
CYP2c9-inh 0.409
CYP2c9-sub 0.955
CYP2d6-inh 0.961
CYP2d6-sub 0.894
CYP3a4-inh 0.934
CYP3a4-sub 0.123
CL 10.751
T12 0.109
hERG 0.328
Ames 0.015
ROA 0.013
SkinSen 0.953
Carcinogencity 0.612
EI 0.974
Respiratory 0.314
NR-Aromatase 0.724
Antiviral Yes
Prediction 0.60008