Chemoinformaics analysis of 10,20-Dihydroxyeicosanoic acid


Molecular Weight 344.536 nRot 19
Heavy Atom Molecular Weight 304.216 nRig 1
Exact Molecular Weight 344.293 nRing 0
Solubility: LogS -3.824 nHRing 0
Solubility: LogP 4.993 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 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 20 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 3 APOL 63.2797
nHD 3 BPOL 40.9963
QED 0.286
Synth 2.553
Natural Product Likeliness 0.798
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.01
HIA 0.038
CACO-2 -5.318
MDCK 0.0000392
BBB 0.105
PPB 0.964311
VDSS 0.619
FU 0.0149341
CYP1A2-inh 0.065
CYP1A2-sub 0.168
CYP2c19-inh 0.037
CYP2c19-sub 0.055
CYP2c9-inh 0.114
CYP2c9-sub 0.983
CYP2d6-inh 0.002
CYP2d6-sub 0.045
CYP3a4-inh 0.013
CYP3a4-sub 0.011
CL 5.851
T12 0.743
hERG 0.057
Ames 0.004
ROA 0.003
SkinSen 0.938
Carcinogencity 0.076
EI 0.953
Respiratory 0.175
NR-Aromatase 0.319
Antiviral Yes
Prediction 0.636871