Chemoinformaics analysis of Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)-


Molecular Weight 220.356 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -2.637 nHRing 0
Solubility: LogP 2.865 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
QED 0.458
Synth 3.249
Natural Product Likeliness 2.011
NR-PPAR-gamma 0.278
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.852
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.652
MDCK 0.000037
BBB 0.905
PPB 0.899925
VDSS 0.787
FU 0.0472175
CYP1A2-inh 0.682
CYP1A2-sub 0.917
CYP2c19-inh 0.667
CYP2c19-sub 0.695
CYP2c9-inh 0.456
CYP2c9-sub 0.98
CYP2d6-inh 0.521
CYP2d6-sub 0.934
CYP3a4-inh 0.637
CYP3a4-sub 0.188
CL 4.881
T12 0.689
hERG 0.206
Ames 0.07
ROA 0.018
SkinSen 0.929
Carcinogencity 0.4
EI 0.977
Respiratory 0.903
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.765925