Chemoinformaics analysis of CIS-11,14-EICOSADIENOIC-ACID


Molecular Weight 296.451 nRot 14
Heavy Atom Molecular Weight 264.195 nRig 5
Exact Molecular Weight 296.235 nRing 1
Solubility: LogS -4.605 nHRing 1
Solubility: LogP 5.749 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 53.8034
nHD 1 BPOL 34.7066
QED 0.276
Synth 3.125
Natural Product Likeliness 1.728
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.009
CACO-2 -4.873
MDCK 0.0000318
BBB 0.157
PPB 0.979531
VDSS 0.586
FU 0.0156278
CYP1A2-inh 0.037
CYP1A2-sub 0.314
CYP2c19-inh 0.037
CYP2c19-sub 0.315
CYP2c9-inh 0.168
CYP2c9-sub 0.974
CYP2d6-inh 0.004
CYP2d6-sub 0.111
CYP3a4-inh 0.029
CYP3a4-sub 0.026
CL 3.836
T12 0.628
hERG 0.017
Ames 0.031
ROA 0.023
SkinSen 0.94
Carcinogencity 0.144
EI 0.846
Respiratory 0.667
NR-Aromatase 0.859
Antiviral Yes
Prediction 0.588371