Chemoinformaics analysis of 7-HYDROXY-6-METHOXY-4-PHENYLCHROMEN-2-ONE


Molecular Weight 268.268 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 268.074 nRing 3
Solubility: LogS -3.7 nHRing 1
Solubility: LogP 2.937 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 37.9295
nHD 1 BPOL 16.3785
QED 0.725
Synth 1.936
Natural Product Likeliness 0.519
NR-PPAR-gamma 0.647
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.98
HIA 0.006
CACO-2 -4.794
MDCK 0.0000214
BBB 0.201
PPB 0.965645
VDSS 0.504
FU 0.0258398
CYP1A2-inh 0.972
CYP1A2-sub 0.938
CYP2c19-inh 0.865
CYP2c19-sub 0.069
CYP2c9-inh 0.565
CYP2c9-sub 0.875
CYP2d6-inh 0.727
CYP2d6-sub 0.891
CYP3a4-inh 0.588
CYP3a4-sub 0.254
CL 10.482
T12 0.675
hERG 0.185
Ames 0.117
ROA 0.192
SkinSen 0.716
Carcinogencity 0.437
EI 0.954
Respiratory 0.314
NR-Aromatase 0.444
Antiviral Yes
Prediction 0.797114