Chemoinformaics analysis of 4-Hydroxy-3-methoxyphenylacetone


Molecular Weight 180.203 nRot 3
Heavy Atom Molecular Weight 168.107 nRig 7
Exact Molecular Weight 180.079 nRing 1
Solubility: LogS -1.128 nHRing 0
Solubility: LogP 0.854 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 27.1075
nHD 1 BPOL 14.6425
QED 0.767
Synth 1.805
Natural Product Likeliness 0.752
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.536
HIA 0.005
CACO-2 -4.465
MDCK 0.0000253
BBB 0.091
PPB 0.540719
VDSS 0.698
FU 0.267635
CYP1A2-inh 0.467
CYP1A2-sub 0.91
CYP2c19-inh 0.47
CYP2c19-sub 0.833
CYP2c9-inh 0.206
CYP2c9-sub 0.861
CYP2d6-inh 0.163
CYP2d6-sub 0.886
CYP3a4-inh 0.058
CYP3a4-sub 0.525
CL 14.601
T12 0.888
hERG 0.033
Ames 0.029
ROA 0.154
SkinSen 0.328
Carcinogencity 0.117
EI 0.959
Respiratory 0.031
NR-Aromatase 0.016
Antiviral No
Prediction 0.895465