Chemoinformaics analysis of 9,12,13-TRIHYDROXY-OCTADEC-TRANS-10-ENOIC-ACID


Molecular Weight 252.398 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 3
Exact Molecular Weight 252.209 nRing 0
Solubility: LogS -4.498 nHRing 0
Solubility: LogP 5.741 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 46.9942
nHD 1 BPOL 28.9578
QED 0.387
Synth 2.358
Natural Product Likeliness 1.35
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.643
MDCK 0.0000133
BBB 0.325
PPB 0.977225
VDSS 0.536
FU 0.0200836
CYP1A2-inh 0.13
CYP1A2-sub 0.177
CYP2c19-inh 0.036
CYP2c19-sub 0.084
CYP2c9-inh 0.281
CYP2c9-sub 0.986
CYP2d6-inh 0.005
CYP2d6-sub 0.127
CYP3a4-inh 0.053
CYP3a4-sub 0.024
CL 3.813
T12 0.744
hERG 0.005
Ames 0.019
ROA 0.011
SkinSen 0.955
Carcinogencity 0.135
EI 0.985
Respiratory 0.569
NR-Aromatase 0.079
Antiviral Yes
Prediction 0.77575