Chemoinformaics analysis of 4-HYDROXYACETOPHENONE


Molecular Weight 136.15 nRot 1
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -1.127 nHRing 0
Solubility: LogP 1.24 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 20.2983
nHD 1 BPOL 8.89366
QED 0.595
Synth 1.42
Natural Product Likeliness 0.141
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.01
HIA 0.005
CACO-2 -4.411
MDCK 0.000019
BBB 0.218
PPB 0.632693
VDSS 0.675
FU 0.337795
CYP1A2-inh 0.942
CYP1A2-sub 0.55
CYP2c19-inh 0.565
CYP2c19-sub 0.085
CYP2c9-inh 0.135
CYP2c9-sub 0.897
CYP2d6-inh 0.08
CYP2d6-sub 0.708
CYP3a4-inh 0.083
CYP3a4-sub 0.282
CL 9.422
T12 0.877
hERG 0.04
Ames 0.066
ROA 0.538
SkinSen 0.283
Carcinogencity 0.638
EI 0.994
Respiratory 0.295
NR-Aromatase 0.007
Antiviral No
Prediction 0.888946