Chemoinformaics analysis of 9,10,18-TRIHYDROXY-OCTADECANOIC ACID


Molecular Weight 332.481 nRot 17
Heavy Atom Molecular Weight 296.193 nRig 1
Exact Molecular Weight 332.256 nRing 0
Solubility: LogS -3.12 nHRing 0
Solubility: LogP 2.914 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 58.0745
nHD 4 BPOL 36.9835
QED 0.307
Synth 2.942
Natural Product Likeliness 0.897
NR-PPAR-gamma 0.943
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0.004
HIA 0.314
CACO-2 -5.376
MDCK 0.0000482
BBB 0.303
PPB 0.928371
VDSS 0.522
FU 0.0302615
CYP1A2-inh 0.051
CYP1A2-sub 0.154
CYP2c19-inh 0.011
CYP2c19-sub 0.055
CYP2c9-inh 0.021
CYP2c9-sub 0.974
CYP2d6-inh 0.002
CYP2d6-sub 0.062
CYP3a4-inh 0.004
CYP3a4-sub 0.011
CL 6.113
T12 0.846
hERG 0.05
Ames 0.009
ROA 0.005
SkinSen 0.473
Carcinogencity 0.055
EI 0.379
Respiratory 0.058
NR-Aromatase 0.416
Antiviral Yes
Prediction 0.72015