Chemoinformaics analysis of 6,7-DIMETHOXY-4-PHENYLCHROMEN-2-ONE


Molecular Weight 282.295 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 18
Exact Molecular Weight 282.089 nRing 3
Solubility: LogS -4.371 nHRing 1
Solubility: LogP 3.047 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 17
nHA 4 APOL 40.9331
nHD 0 BPOL 20.1209
QED 0.69
Synth 1.824
Natural Product Likeliness 0.163
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.853
Pgp-sub 0.583
HIA 0.004
CACO-2 -4.714
MDCK 0.0000403
BBB 0.198
PPB 0.910992
VDSS 0.772
FU 0.0423075
CYP1A2-inh 0.924
CYP1A2-sub 0.968
CYP2c19-inh 0.919
CYP2c19-sub 0.251
CYP2c9-inh 0.557
CYP2c9-sub 0.905
CYP2d6-inh 0.35
CYP2d6-sub 0.913
CYP3a4-inh 0.418
CYP3a4-sub 0.499
CL 9.817
T12 0.491
hERG 0.273
Ames 0.335
ROA 0.148
SkinSen 0.443
Carcinogencity 0.396
EI 0.694
Respiratory 0.192
NR-Aromatase 0.517
Antiviral Yes
Prediction 0.791754