Chemoinformaics analysis of P-METHOXYBENZYLACETONE


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -2.213 nHRing 0
Solubility: LogP 1.68 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.3091
nHD 0 BPOL 16.6489
QED 0.706
Synth 1.461
Natural Product Likeliness 0.039
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.427
MDCK 0.0000244
BBB 0.855
PPB 0.868926
VDSS 0.635
FU 0.067639
CYP1A2-inh 0.933
CYP1A2-sub 0.963
CYP2c19-inh 0.916
CYP2c19-sub 0.873
CYP2c9-inh 0.478
CYP2c9-sub 0.902
CYP2d6-inh 0.426
CYP2d6-sub 0.92
CYP3a4-inh 0.128
CYP3a4-sub 0.466
CL 9.919
T12 0.729
hERG 0.139
Ames 0.012
ROA 0.035
SkinSen 0.51
Carcinogencity 0.525
EI 0.984
Respiratory 0.034
NR-Aromatase 0.009
Antiviral No
Prediction 0.712331