Chemoinformaics analysis of 5,7-DIHYDROXY-8-METHOXY-2-PHENYLCHROMEN-4-ONE


Molecular Weight 284.267 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 284.068 nRing 3
Solubility: LogS -3.781 nHRing 1
Solubility: LogP 3.486 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 17
nHA 5 APOL 38.7315
nHD 2 BPOL 16.3785
QED 0.756
Synth 2.288
Natural Product Likeliness 1.401
NR-PPAR-gamma 0.938
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.454
Pgp-sub 0.019
HIA 0.012
CACO-2 -4.884
MDCK 0.0000159
BBB 0.012
PPB 0.966315
VDSS 0.557
FU 0.0598929
CYP1A2-inh 0.975
CYP1A2-sub 0.812
CYP2c19-inh 0.588
CYP2c19-sub 0.066
CYP2c9-inh 0.792
CYP2c9-sub 0.861
CYP2d6-inh 0.685
CYP2d6-sub 0.296
CYP3a4-inh 0.477
CYP3a4-sub 0.144
CL 4.507
T12 0.727
hERG 0.02
Ames 0.653
ROA 0.122
SkinSen 0.858
Carcinogencity 0.447
EI 0.882
Respiratory 0.481
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.777567