Chemoinformaics analysis of (4-hydroxy-3-methoxy-phenyl) Acetate


Molecular Weight 182.175 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -1.231 nHRing 0
Solubility: LogP 0.959 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 4 APOL 24.9059
nHD 1 BPOL 14.3721
QED 0.553
Synth 1.727
Natural Product Likeliness 0.742
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.574
MDCK 0.0000276
BBB 0.408
PPB 0.634974
VDSS 0.729
FU 0.480763
CYP1A2-inh 0.726
CYP1A2-sub 0.711
CYP2c19-inh 0.25
CYP2c19-sub 0.408
CYP2c9-inh 0.112
CYP2c9-sub 0.876
CYP2d6-inh 0.073
CYP2d6-sub 0.811
CYP3a4-inh 0.076
CYP3a4-sub 0.264
CL 8.996
T12 0.893
hERG 0.009
Ames 0.148
ROA 0.51
SkinSen 0.682
Carcinogencity 0.783
EI 0.988
Respiratory 0.455
NR-Aromatase 0.011
Antiviral No
Prediction 0.88169