Chemoinformaics analysis of 15-HYDROXYHENICOSANOIC ACID


Molecular Weight 342.564 nRot 19
Heavy Atom Molecular Weight 300.228 nRig 27
Exact Molecular Weight 342.313 nRing 0
Solubility: LogS -4.193 nHRing 0
Solubility: LogP 1.805 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 2 APOL 65.4813
nHD 2 BPOL 43.0027
QED 0.764
Synth 6.713
Natural Product Likeliness 2.783
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.977
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.88
MDCK 0.0000449
BBB 0.988
PPB 0.32986
VDSS 1.077
FU 0.580079
CYP1A2-inh 0.013
CYP1A2-sub 0.949
CYP2c19-inh 0.032
CYP2c19-sub 0.974
CYP2c9-inh 0.027
CYP2c9-sub 0.259
CYP2d6-inh 0.076
CYP2d6-sub 0.771
CYP3a4-inh 0.681
CYP3a4-sub 0.933
CL 11.862
T12 0.036
hERG 0.112
Ames 0.613
ROA 0.736
SkinSen 0.083
Carcinogencity 0.701
EI 0.01
Respiratory 0.931
NR-Aromatase 0.859
Antiviral No
Prediction 0.637929