Chemoinformaics analysis of 3-Methoxy-1-phenylpropan-1-one


Molecular Weight 164.204 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -1.916 nHRing 0
Solubility: LogP 1.447 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 0 BPOL 14.6425
QED 0.635
Synth 1.513
Natural Product Likeliness -0.518
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.259
MDCK 0.0000343
BBB 0.932
PPB 0.266809
VDSS 0.661
FU 0.447779
CYP1A2-inh 0.632
CYP1A2-sub 0.621
CYP2c19-inh 0.278
CYP2c19-sub 0.23
CYP2c9-inh 0.096
CYP2c9-sub 0.091
CYP2d6-inh 0.005
CYP2d6-sub 0.238
CYP3a4-inh 0.014
CYP3a4-sub 0.299
CL 8.209
T12 0.748
hERG 0.036
Ames 0.14
ROA 0.221
SkinSen 0.222
Carcinogencity 0.273
EI 0.979
Respiratory 0.077
NR-Aromatase 0.024
Antiviral No
Prediction 0.898862