Chemoinformaics analysis of 3-Hydroxy-4-phenylbutan-2-one


Molecular Weight 164.204 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -3.698 nHRing 0
Solubility: LogP 4.07 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 26.3055
nHD 1 BPOL 12.9065
QED 0.495
Synth 4.507
Natural Product Likeliness 1.623
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.191
Pgp-sub 0.976
HIA 0.049
CACO-2 -5.001
MDCK 0.0000156
BBB 0.196
PPB 0.873219
VDSS 1.356
FU 0.0885568
CYP1A2-inh 0.02
CYP1A2-sub 0.097
CYP2c19-inh 0.03
CYP2c19-sub 0.844
CYP2c9-inh 0.029
CYP2c9-sub 0.085
CYP2d6-inh 0.003
CYP2d6-sub 0.036
CYP3a4-inh 0.121
CYP3a4-sub 0.909
CL 5.016
T12 0.134
hERG 0.004
Ames 0.31
ROA 0.995
SkinSen 0.067
Carcinogencity 0.292
EI 0.144
Respiratory 0.979
NR-Aromatase 0.628
Antiviral No
Prediction 0.903062