Chemoinformaics analysis of 5-Methoxy-2-phenylchromen-7-one


Molecular Weight 252.269 nRot 2
Heavy Atom Molecular Weight 240.173 nRig 18
Exact Molecular Weight 252.079 nRing 3
Solubility: LogS -4.253 nHRing 1
Solubility: LogP 3.364 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
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 3 No. of Arom Bond 16
nHA 3 APOL 37.1275
nHD 0 BPOL 16.3785
QED 0.701
Synth 2.061
Natural Product Likeliness 0.181
NR-PPAR-gamma 0.096
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.042
HIA 0.008
CACO-2 -4.566
MDCK 0.0000137
BBB 0.071
PPB 0.9618
VDSS 0.527
FU 0.0293
CYP1A2-inh 0.984
CYP1A2-sub 0.865
CYP2c19-inh 0.862
CYP2c19-sub 0.076
CYP2c9-inh 0.589
CYP2c9-sub 0.896
CYP2d6-inh 0.074
CYP2d6-sub 0.893
CYP3a4-inh 0.151
CYP3a4-sub 0.258
CL 6.299
T12 0.243
hERG 0.147
Ames 0.37
ROA 0.266
SkinSen 0.071
Carcinogencity 0.509
EI 0.86
Respiratory 0.256
NR-Aromatase 0.86
Antiviral Yes
Prediction 0.719957