Chemoinformaics analysis of 3,4-Dihydroxyacetophenone


Molecular Weight 152.149 nRot 1
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -1.013 nHRing 0
Solubility: LogP 0.87 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 21.1003
nHD 2 BPOL 8.89366
QED 0.471
Synth 1.754
Natural Product Likeliness 0.578
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.602
MDCK 0.0000146
BBB 0.089
PPB 0.612869
VDSS 0.688
FU 0.300789
CYP1A2-inh 0.845
CYP1A2-sub 0.518
CYP2c19-inh 0.125
CYP2c19-sub 0.06
CYP2c9-inh 0.184
CYP2c9-sub 0.766
CYP2d6-inh 0.208
CYP2d6-sub 0.526
CYP3a4-inh 0.301
CYP3a4-sub 0.211
CL 13.195
T12 0.905
hERG 0.017
Ames 0.385
ROA 0.146
SkinSen 0.731
Carcinogencity 0.359
EI 0.987
Respiratory 0.765
NR-Aromatase 0.011
Antiviral No
Prediction 0.817335