Chemoinformaics analysis of (5Z,11Z,14Z,17Z)-ICOSA-5,11,14,17-TETRAENOIC ACID


Molecular Weight 304.474 nRot 14
Heavy Atom Molecular Weight 272.218 nRig 2
Exact Molecular Weight 304.24 nRing 0
Solubility: LogS -5.475 nHRing 0
Solubility: LogP 9.749 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 2 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 20 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 56.3414
nHD 1 BPOL 32.9706
QED 0.137
Synth 1.913
Natural Product Likeliness 0.394
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.22
MDCK 0.00000885
BBB 0.003
PPB 0.980504
VDSS 1.039
FU 0.00497244
CYP1A2-inh 0.076
CYP1A2-sub 0.155
CYP2c19-inh 0.142
CYP2c19-sub 0.047
CYP2c9-inh 0.051
CYP2c9-sub 0.996
CYP2d6-inh 0.015
CYP2d6-sub 0.032
CYP3a4-inh 0.092
CYP3a4-sub 0.006
CL 2.935
T12 0.389
hERG 0.186
Ames 0.004
ROA 0.009
SkinSen 0.934
Carcinogencity 0.031
EI 0.903
Respiratory 0.919
NR-Aromatase 0.076
Antiviral No
Prediction 0.543563