Chemoinformaics analysis of 13-hydroperoxy-cis-9,trans-11-octadecadienoic acid


Molecular Weight 312.45 nRot 15
Heavy Atom Molecular Weight 280.194 nRig 3
Exact Molecular Weight 312.23 nRing 0
Solubility: LogS -3.494 nHRing 0
Solubility: LogP 4.385 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 3 APOL 54.6054
nHD 2 BPOL 32.9706
QED 0.185
Synth 3.133
Natural Product Likeliness 1.988
NR-PPAR-gamma 0.129
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.022
CACO-2 -5.036
MDCK 0.0000431
BBB 0.066
PPB 0.9823
VDSS 0.373
FU 0.0131
CYP1A2-inh 0.132
CYP1A2-sub 0.426
CYP2c19-inh 0.05
CYP2c19-sub 0.72
CYP2c9-inh 0.223
CYP2c9-sub 0.989
CYP2d6-inh 0.034
CYP2d6-sub 0.46
CYP3a4-inh 0.13
CYP3a4-sub 0.049
CL 2.315
T12 0.733
hERG 0.04
Ames 0.402
ROA 0.057
SkinSen 0.81
Carcinogencity 0.47
EI 0.846
Respiratory 0.941
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.731011