Chemoinformaics analysis of (9Z,11E,13E)-OCTADECA-9,11,13-TRIENOIC ACID


Molecular Weight 278.436 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 7
Exact Molecular Weight 278.225 nRing 0
Solubility: LogS -2.196 nHRing 0
Solubility: LogP 2.751 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 0.727
Synth 1.872
Natural Product Likeliness 0.148
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.834
MDCK 0.0000165
BBB 0.064
PPB 0.946419
VDSS 0.239
FU 0.0487661
CYP1A2-inh 0.226
CYP1A2-sub 0.491
CYP2c19-inh 0.1
CYP2c19-sub 0.144
CYP2c9-inh 0.228
CYP2c9-sub 0.956
CYP2d6-inh 0.023
CYP2d6-sub 0.631
CYP3a4-inh 0.023
CYP3a4-sub 0.095
CL 13.285
T12 0.91
hERG 0.018
Ames 0.215
ROA 0.167
SkinSen 0.378
Carcinogencity 0.366
EI 0.82
Respiratory 0.092
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.591874