Chemoinformaics analysis of 10,20-DIHYDROXYICOSANOIC ACID


Molecular Weight 344.536 nRot 19
Heavy Atom Molecular Weight 304.216 nRig 8
Exact Molecular Weight 344.293 nRing 0
Solubility: LogS -1.363 nHRing 0
Solubility: LogP 1.923 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 0.651
Synth 1.783
Natural Product Likeliness 0.841
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.017
HIA 0.009
CACO-2 -4.961
MDCK 0.0000132
BBB 0.29
PPB 0.853614
VDSS 0.293
FU 0.137251
CYP1A2-inh 0.061
CYP1A2-sub 0.067
CYP2c19-inh 0.046
CYP2c19-sub 0.052
CYP2c9-inh 0.232
CYP2c9-sub 0.566
CYP2d6-inh 0.019
CYP2d6-sub 0.169
CYP3a4-inh 0.031
CYP3a4-sub 0.08
CL 6.299
T12 0.919
hERG 0.025
Ames 0.045
ROA 0.796
SkinSen 0.941
Carcinogencity 0.151
EI 0.988
Respiratory 0.512
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.636871