Chemoinformaics analysis of 10-Ketotetracosyl arachidate


Molecular Weight 663.169 nRot 41
Heavy Atom Molecular Weight 576.481 nRig 2
Exact Molecular Weight 662.658 nRing 0
Solubility: LogS -8.029 nHRing 0
Solubility: LogP 15.982 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 133 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 0
No. of Carbon atom 44 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 133.23
nHD 0 BPOL 89.7478
QED 0.048
Synth 2.252
Natural Product Likeliness 0.195
NR-PPAR-gamma 0.074
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.53
MDCK 0.000000979
BBB 0
PPB 1.01682
VDSS 4.003
FU 0.00342012
CYP1A2-inh 0.01
CYP1A2-sub 0.094
CYP2c19-inh 0.06
CYP2c19-sub 0.033
CYP2c9-inh 0.006
CYP2c9-sub 0.984
CYP2d6-inh 0.006
CYP2d6-sub 0.005
CYP3a4-inh 0.111
CYP3a4-sub 0.005
CL 4.834
T12 0.012
hERG 0.798
Ames 0.003
ROA 0.004
SkinSen 0.983
Carcinogencity 0.011
EI 0.898
Respiratory 0.743
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.590561