Chemoinformaics analysis of (11Z,14Z)-ICOSA-11,14-DIENOIC ACID


Molecular Weight 308.506 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 23
Exact Molecular Weight 308.272 nRing 0
Solubility: LogS -6.267 nHRing 0
Solubility: LogP 5.331 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 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 36 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 59.0085
nHD 1 BPOL 36.9835
QED 0.399
Synth 2.548
Natural Product Likeliness -0.174
NR-PPAR-gamma 0.908
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 1
HIA 0.024
CACO-2 -4.69
MDCK 0.0000321
BBB 0.978
PPB 0.920482
VDSS 1.97
FU 0.0550838
CYP1A2-inh 0.98
CYP1A2-sub 0.892
CYP2c19-inh 0.881
CYP2c19-sub 0.269
CYP2c9-inh 0.156
CYP2c9-sub 0.196
CYP2d6-inh 0.987
CYP2d6-sub 0.93
CYP3a4-inh 0.792
CYP3a4-sub 0.262
CL 6.438
T12 0.094
hERG 0.571
Ames 0.839
ROA 0.181
SkinSen 0.101
Carcinogencity 0.713
EI 0.94
Respiratory 0.907
NR-Aromatase 0.902
Antiviral No
Prediction 0.561847