Chemoinformaics analysis of 3-(4,8-Dimethyl-2,4,6-nonatrienyl)furan


Molecular Weight 216.324 nRot 5
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 216.151 nRing 1
Solubility: LogS -3.843 nHRing 1
Solubility: LogP 3.334 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 39.1879
nHD 0 BPOL 21.8001
QED 0.659
Synth 3.235
Natural Product Likeliness 2.275
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.418
MDCK 0.0000414
BBB 0.257
PPB 0.985417
VDSS 1.084
FU 0.0294345
CYP1A2-inh 0.942
CYP1A2-sub 0.892
CYP2c19-inh 0.947
CYP2c19-sub 0.545
CYP2c9-inh 0.865
CYP2c9-sub 0.968
CYP2d6-inh 0.924
CYP2d6-sub 0.924
CYP3a4-inh 0.807
CYP3a4-sub 0.314
CL 9.597
T12 0.618
hERG 0.027
Ames 0.022
ROA 0.66
SkinSen 0.051
Carcinogencity 0.839
EI 0.808
Respiratory 0.966
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.77686