Chemoinformaics analysis of O-HYDROXYPHENYLACETIC-ACID


Molecular Weight 440.712 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 440.365 nRing 5
Solubility: LogS -5.972 nHRing 0
Solubility: LogP 7.886 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 83.7101
nHD 1 BPOL 49.0219
QED 0.417
Synth 4.495
Natural Product Likeliness 3.193
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.048
CACO-2 -5.206
MDCK 0.00000864
BBB 0.133
PPB 0.999226
VDSS 0.965
FU 0.0276615
CYP1A2-inh 0.012
CYP1A2-sub 0.49
CYP2c19-inh 0.045
CYP2c19-sub 0.957
CYP2c9-inh 0.11
CYP2c9-sub 0.891
CYP2d6-inh 0.032
CYP2d6-sub 0.517
CYP3a4-inh 0.152
CYP3a4-sub 0.248
CL 1.657
T12 0.013
hERG 0.001
Ames 0.021
ROA 0.087
SkinSen 0.018
Carcinogencity 0.058
EI 0.55
Respiratory 0.964
NR-Aromatase 0.613
Antiviral No
Prediction 0.813349