Chemoinformaics analysis of 9,10,13-Trihydroxy-11-octadecenoic acid


Molecular Weight 330.465 nRot 15
Heavy Atom Molecular Weight 296.193 nRig 2
Exact Molecular Weight 330.241 nRing 0
Solubility: LogS -3.011 nHRing 0
Solubility: LogP 3.099 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 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 34 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 56.741
nHD 4 BPOL 34.977
QED 0.273
Synth 3.415
Natural Product Likeliness 1.679
NR-PPAR-gamma 0.914
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.9
CACO-2 -5.362
MDCK 0.0000519
BBB 0.652
PPB 0.936064
VDSS 0.522
FU 0.0414876
CYP1A2-inh 0.07
CYP1A2-sub 0.231
CYP2c19-inh 0.012
CYP2c19-sub 0.069
CYP2c9-inh 0.021
CYP2c9-sub 0.989
CYP2d6-inh 0.005
CYP2d6-sub 0.092
CYP3a4-inh 0.008
CYP3a4-sub 0.015
CL 4.628
T12 0.856
hERG 0.016
Ames 0.015
ROA 0.024
SkinSen 0.235
Carcinogencity 0.024
EI 0.04
Respiratory 0.074
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.734897