Chemoinformaics analysis of 7-(4-hydroxy-3- methoxyphenyl)-1- phenylhept-4-en-3- one


Molecular Weight 310.393 nRot 8
Heavy Atom Molecular Weight 288.217 nRig 14
Exact Molecular Weight 310.157 nRing 2
Solubility: LogS -3.567 nHRing 0
Solubility: LogP 3.206 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 50.4754
nHD 1 BPOL 24.6746
QED 0.747
Synth 2.241
Natural Product Likeliness 1.125
NR-PPAR-gamma 0.842
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.598
Pgp-sub 0.006
HIA 0.008
CACO-2 -4.699
MDCK 0.0000228
BBB 0.288
PPB 0.979872
VDSS 0.728
FU 0.0148264
CYP1A2-inh 0.965
CYP1A2-sub 0.766
CYP2c19-inh 0.963
CYP2c19-sub 0.115
CYP2c9-inh 0.896
CYP2c9-sub 0.916
CYP2d6-inh 0.848
CYP2d6-sub 0.91
CYP3a4-inh 0.822
CYP3a4-sub 0.29
CL 14.774
T12 0.936
hERG 0.047
Ames 0.064
ROA 0.028
SkinSen 0.653
Carcinogencity 0.803
EI 0.559
Respiratory 0.092
NR-Aromatase 0.045
Antiviral No
Prediction 0.687471