Chemoinformaics analysis of 5,9,12-Octadecatrienoic acid


Molecular Weight 278.436 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 4
Exact Molecular Weight 278.225 nRing 0
Solubility: LogS -4.064 nHRing 0
Solubility: LogP 5.228 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 2 No. of Arom Bond 0
nHA 1 APOL 51.6678
nHD 1 BPOL 30.9642
QED 0.348
Synth 2.611
Natural Product Likeliness 1.329
NR-PPAR-gamma 0.963
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.055
CACO-2 -5.181
MDCK 0.0000314
BBB 0.002
PPB 1.0042
VDSS 0.313
FU 0.007
CYP1A2-inh 0.142
CYP1A2-sub 0.187
CYP2c19-inh 0.044
CYP2c19-sub 0.064
CYP2c9-inh 0.275
CYP2c9-sub 0.996
CYP2d6-inh 0.211
CYP2d6-sub 0.826
CYP3a4-inh 0.074
CYP3a4-sub 0.023
CL 1.738
T12 0.895
hERG 0.028
Ames 0.001
ROA 0.003
SkinSen 0.953
Carcinogencity 0.037
EI 0.968
Respiratory 0.176
NR-Aromatase 0.06
Antiviral Yes
Prediction 0.586874