Chemoinformaics analysis of 2-HYDROXY-1-PHENYLETHANONE


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 26
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -6.538 nHRing 0
Solubility: LogP 3.852 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 0.657
Synth 2.491
Natural Product Likeliness 0.786
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.129
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.097
MDCK 0.0000668
BBB 0.097
PPB 0.932577
VDSS 0.978
FU 0.0131183
CYP1A2-inh 0.944
CYP1A2-sub 0.78
CYP2c19-inh 0.974
CYP2c19-sub 0.153
CYP2c9-inh 0.749
CYP2c9-sub 0.927
CYP2d6-inh 0.843
CYP2d6-sub 0.944
CYP3a4-inh 0.904
CYP3a4-sub 0.194
CL 13.266
T12 0.189
hERG 0.148
Ames 0.853
ROA 0.043
SkinSen 0.292
Carcinogencity 0.921
EI 0.154
Respiratory 0.637
NR-Aromatase 0.414
Antiviral No
Prediction 0.891946