Chemoinformaics analysis of 1-Acetoxy-2-Hydroxy-4-Oxoheneicosa-12,15-Diene


Molecular Weight 380.569 nRot 18
Heavy Atom Molecular Weight 340.249 nRig 4
Exact Molecular Weight 380.293 nRing 0
Solubility: LogS -4.841 nHRing 0
Solubility: LogP 5.992 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 68.2897
nHD 1 BPOL 43.6003
QED 0.189
Synth 3.12
Natural Product Likeliness 1.637
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.248
HIA 0.026
CACO-2 -4.638
MDCK 0.000026
BBB 0.836
PPB 0.97042
VDSS 0.944
FU 0.029217
CYP1A2-inh 0.379
CYP1A2-sub 0.147
CYP2c19-inh 0.27
CYP2c19-sub 0.058
CYP2c9-inh 0.493
CYP2c9-sub 0.905
CYP2d6-inh 0.015
CYP2d6-sub 0.069
CYP3a4-inh 0.694
CYP3a4-sub 0.067
CL 7.572
T12 0.654
hERG 0.03
Ames 0.585
ROA 0.003
SkinSen 0.953
Carcinogencity 0.45
EI 0.35
Respiratory 0.56
NR-Aromatase 0.459
Antiviral Yes
Prediction 0.814794