Chemoinformaics analysis of 2-Octenoic acid, 4,5,7-trhydroxy


Molecular Weight 190.195 nRot 5
Heavy Atom Molecular Weight 176.083 nRig 2
Exact Molecular Weight 190.084 nRing 0
Solubility: LogS -0.089 nHRing 0
Solubility: LogP -1.54 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 26.7051
nHD 4 BPOL 14.9129
QED 0.368
Synth 3.468
Natural Product Likeliness 1.215
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.014
Pgp-sub 0.991
HIA 0.227
CACO-2 -5.184
MDCK 0.00403888
BBB 0.568
PPB 0.270761
VDSS 0.641
FU 0.825918
CYP1A2-inh 0.004
CYP1A2-sub 0.096
CYP2c19-inh 0.016
CYP2c19-sub 0.116
CYP2c9-inh 0.004
CYP2c9-sub 0.404
CYP2d6-inh 0.002
CYP2d6-sub 0.117
CYP3a4-inh 0.005
CYP3a4-sub 0.099
CL 2.113
T12 0.929
hERG 0.034
Ames 0.03
ROA 0.024
SkinSen 0.721
Carcinogencity 0.02
EI 0.816
Respiratory 0.869
NR-Aromatase 0.005
Antiviral No
Prediction 0.930353