Chemoinformaics analysis of ICOSA-8,11,14-TRIENOIC ACID


Molecular Weight 306.49 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 0
Exact Molecular Weight 306.256 nRing 0
Solubility: LogS -3.697 nHRing 0
Solubility: LogP 2.141 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 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 34 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 57.675
nHD 1 BPOL 34.977
QED 0.451
Synth 4.047
Natural Product Likeliness 0.432
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.303
MDCK 0.0000241
BBB 0.806
PPB 0.594714
VDSS 1.071
FU 0.344108
CYP1A2-inh 0.911
CYP1A2-sub 0.95
CYP2c19-inh 0.952
CYP2c19-sub 0.896
CYP2c9-inh 0.688
CYP2c9-sub 0.82
CYP2d6-inh 0.104
CYP2d6-sub 0.873
CYP3a4-inh 0.016
CYP3a4-sub 0.263
CL 11.547
T12 0.297
hERG 0.109
Ames 0.556
ROA 0.766
SkinSen 0.929
Carcinogencity 0.488
EI 0.995
Respiratory 0.974
NR-Aromatase 0.013
Antiviral No
Prediction 0.551533