Chemoinformaics analysis of (Z)-ICOS-9-ENOIC ACID


Molecular Weight 310.522 nRot 17
Heavy Atom Molecular Weight 272.218 nRig 0
Exact Molecular Weight 310.287 nRing 0
Solubility: LogS -6.799 nHRing 0
Solubility: LogP 7.095 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 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 38 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 60.3421
nHD 1 BPOL 38.9899
QED 0.462
Synth 2.854
Natural Product Likeliness 0.825
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.025
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.424
MDCK 0.00000924
BBB 0.453
PPB 0.977563
VDSS 2.667
FU 0.0214323
CYP1A2-inh 0.583
CYP1A2-sub 0.215
CYP2c19-inh 0.447
CYP2c19-sub 0.754
CYP2c9-inh 0.539
CYP2c9-sub 0.907
CYP2d6-inh 0.087
CYP2d6-sub 0.039
CYP3a4-inh 0.148
CYP3a4-sub 0.148
CL 7.198
T12 0.067
hERG 0.028
Ames 0.005
ROA 0.024
SkinSen 0.882
Carcinogencity 0.045
EI 0.968
Respiratory 0.242
NR-Aromatase 0.004
Antiviral No
Prediction 0.564986