Chemoinformaics analysis of 9,10,13-TRIHYDROXY-OCTADEC-11-ENOIC-ACID


Molecular Weight 608.854 nRot 30
Heavy Atom Molecular Weight 544.342 nRig 1
Exact Molecular Weight 608.45 nRing 0
Solubility: LogS -2.613 nHRing 0
Solubility: LogP 1.819 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 8 APOL 104.135
nHD 8 BPOL 65.9412
QED 0.348
Synth 2.931
Natural Product Likeliness 0.983
NR-PPAR-gamma 0.883
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.097
Pgp-sub 0.003
HIA 0.646
CACO-2 -5.404
MDCK 0.0000599
BBB 0.501
PPB 0.870868
VDSS 0.459
FU 0.0760257
CYP1A2-inh 0.046
CYP1A2-sub 0.131
CYP2c19-inh 0.01
CYP2c19-sub 0.057
CYP2c9-inh 0.008
CYP2c9-sub 0.96
CYP2d6-inh 0.002
CYP2d6-sub 0.073
CYP3a4-inh 0.004
CYP3a4-sub 0.011
CL 6.776
T12 0.864
hERG 0.037
Ames 0.009
ROA 0.005
SkinSen 0.322
Carcinogencity 0.045
EI 0.376
Respiratory 0.041
NR-Aromatase 0.167
Antiviral Yes
Prediction 0.644336