Chemoinformaics analysis of 7-HYDROXY-4-(3-HYDROXY-4-METHOXYPHENYL)-5-METHOXYCHROMEN-2-ONE


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.585 nHRing 1
Solubility: LogP 2.587 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
QED 0.723
Synth 2.306
Natural Product Likeliness 0.995
NR-PPAR-gamma 0.936
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.988
HIA 0.018
CACO-2 -4.809
MDCK 0.0000166
BBB 0.03
PPB 0.936332
VDSS 0.749
FU 0.092092
CYP1A2-inh 0.966
CYP1A2-sub 0.958
CYP2c19-inh 0.663
CYP2c19-sub 0.061
CYP2c9-inh 0.559
CYP2c9-sub 0.925
CYP2d6-inh 0.778
CYP2d6-sub 0.918
CYP3a4-inh 0.831
CYP3a4-sub 0.24
CL 11.93
T12 0.863
hERG 0.094
Ames 0.307
ROA 0.038
SkinSen 0.594
Carcinogencity 0.042
EI 0.917
Respiratory 0.347
NR-Aromatase 0.718
Antiviral Yes
Prediction 0.787448