Chemoinformaics analysis of 12,13-epoxy-11-methoxy-9-octadecenoic acid


Molecular Weight 326.477 nRot 15
Heavy Atom Molecular Weight 292.205 nRig 5
Exact Molecular Weight 326.246 nRing 1
Solubility: LogS -4.302 nHRing 1
Solubility: LogP 5.279 No. of Aliphatic Rings 1
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 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 57.609
nHD 1 BPOL 38.449
QED 0.269
Synth 3.61
Natural Product Likeliness 1.748
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.03
CACO-2 -4.834
MDCK 0.0000339
BBB 0.285
PPB 0.977452
VDSS 0.824
FU 0.0175111
CYP1A2-inh 0.028
CYP1A2-sub 0.725
CYP2c19-inh 0.027
CYP2c19-sub 0.632
CYP2c9-inh 0.14
CYP2c9-sub 0.963
CYP2d6-inh 0.012
CYP2d6-sub 0.146
CYP3a4-inh 0.033
CYP3a4-sub 0.041
CL 2.633
T12 0.442
hERG 0.02
Ames 0.049
ROA 0.258
SkinSen 0.504
Carcinogencity 0.08
EI 0.13
Respiratory 0.831
NR-Aromatase 0.904
Antiviral Yes
Prediction 0.655591