Chemoinformaics analysis of 1-(4-HYDROXY-3-METHOXYPHENYL)-2-BUTANONE


Molecular Weight 194.23 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -1.49 nHRing 0
Solubility: LogP 1.41 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 3 APOL 30.1111
nHD 1 BPOL 16.6489
QED 0.796
Synth 1.904
Natural Product Likeliness 0.68
NR-PPAR-gamma 0.877
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.296
HIA 0.009
CACO-2 -4.481
MDCK 0.0000289
BBB 0.104
PPB 0.531133
VDSS 0.932
FU 0.275377
CYP1A2-inh 0.326
CYP1A2-sub 0.873
CYP2c19-inh 0.327
CYP2c19-sub 0.794
CYP2c9-inh 0.22
CYP2c9-sub 0.816
CYP2d6-inh 0.151
CYP2d6-sub 0.883
CYP3a4-inh 0.106
CYP3a4-sub 0.417
CL 14.211
T12 0.917
hERG 0.027
Ames 0.191
ROA 0.148
SkinSen 0.206
Carcinogencity 0.051
EI 0.739
Respiratory 0.188
NR-Aromatase 0.014
Antiviral No
Prediction 0.708618