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


Molecular Weight 312.45 nRot 15
Heavy Atom Molecular Weight 280.194 nRig 20
Exact Molecular Weight 312.23 nRing 0
Solubility: LogS -3.523 nHRing 0
Solubility: LogP 2.809 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 0.428
Synth 6.117
Natural Product Likeliness 2.894
NR-PPAR-gamma 0.592
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.031
Pgp-sub 0
HIA 0.017
CACO-2 -4.659
MDCK 0.0000269
BBB 0.059
PPB 0.705765
VDSS 2.146
FU 0.121962
CYP1A2-inh 0.052
CYP1A2-sub 0.505
CYP2c19-inh 0.403
CYP2c19-sub 0.78
CYP2c9-inh 0.689
CYP2c9-sub 0.035
CYP2d6-inh 0.009
CYP2d6-sub 0.106
CYP3a4-inh 0.492
CYP3a4-sub 0.23
CL 11.897
T12 0.091
hERG 0.004
Ames 0.191
ROA 0.924
SkinSen 0.594
Carcinogencity 0.283
EI 0.074
Respiratory 0.941
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.596724