Chemoinformaics analysis of (10E,12E)-9-HYDROXYOCTADECA-10,12-DIENOIC ACID


Molecular Weight 296.451 nRot 14
Heavy Atom Molecular Weight 264.195 nRig 6
Exact Molecular Weight 296.235 nRing 0
Solubility: LogS -3.715 nHRing 0
Solubility: LogP 3.56 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 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 3 No. of Arom Bond 0
nHA 2 APOL 53.8034
nHD 2 BPOL 32.9706
QED 0.666
Synth 1.464
Natural Product Likeliness -0.879
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.024
HIA 0.003
CACO-2 -4.318
MDCK 0.0000259
BBB 0.317
PPB 0.963684
VDSS 1.765
FU 0.039036
CYP1A2-inh 0.975
CYP1A2-sub 0.939
CYP2c19-inh 0.836
CYP2c19-sub 0.876
CYP2c9-inh 0.55
CYP2c9-sub 0.705
CYP2d6-inh 0.333
CYP2d6-sub 0.789
CYP3a4-inh 0.113
CYP3a4-sub 0.528
CL 4.455
T12 0.337
hERG 0.019
Ames 0.027
ROA 0.074
SkinSen 0.063
Carcinogencity 0.524
EI 0.98
Respiratory 0.042
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.553941