Chemoinformaics analysis of 2-(4-HYDROXYPHENYL)-5,6,7,8-TETRAMETHOXYCHROMEN-4-ONE


Molecular Weight 358.346 nRot 5
Heavy Atom Molecular Weight 340.202 nRig 18
Exact Molecular Weight 358.105 nRing 3
Solubility: LogS -3.831 nHRing 1
Solubility: LogP 2.885 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 49.3463
nHD 1 BPOL 27.6057
QED 0.749
Synth 2.464
Natural Product Likeliness 1.133
NR-PPAR-gamma 0.41
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0
HIA 0.014
CACO-2 -4.556
MDCK 0.0000252
BBB 0.016
PPB 0.83583
VDSS 0.872
FU 0.18172
CYP1A2-inh 0.523
CYP1A2-sub 0.977
CYP2c19-inh 0.776
CYP2c19-sub 0.691
CYP2c9-inh 0.761
CYP2c9-sub 0.9
CYP2d6-inh 0.037
CYP2d6-sub 0.861
CYP3a4-inh 0.501
CYP3a4-sub 0.614
CL 4.43
T12 0.548
hERG 0.281
Ames 0.461
ROA 0.393
SkinSen 0.299
Carcinogencity 0.13
EI 0.343
Respiratory 0.042
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.880654