Chemoinformaics analysis of 2-(5-BUTOXY-2-HYDROXYPHENYL)ACETIC ACID


Molecular Weight 224.256 nRot 6
Heavy Atom Molecular Weight 208.128 nRig 4
Exact Molecular Weight 224.105 nRing 1
Solubility: LogS -4.893 nHRing 0
Solubility: LogP 6.031 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 33.9167
nHD 2 BPOL 18.6553
QED 0.348
Synth 2.536
Natural Product Likeliness 1.275
NR-PPAR-gamma 0.415
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.061
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.853
MDCK 0.0000222
BBB 0.253
PPB 0.981738
VDSS 0.606
FU 0.0141448
CYP1A2-inh 0.125
CYP1A2-sub 0.451
CYP2c19-inh 0.052
CYP2c19-sub 0.801
CYP2c9-inh 0.122
CYP2c9-sub 0.984
CYP2d6-inh 0.022
CYP2d6-sub 0.709
CYP3a4-inh 0.046
CYP3a4-sub 0.064
CL 1.149
T12 0.764
hERG 0.242
Ames 0.408
ROA 0.636
SkinSen 0.985
Carcinogencity 0.31
EI 0.826
Respiratory 0.919
NR-Aromatase 0.617
Antiviral No
Prediction 0.585153