Chemoinformaics analysis of 4-METHOXY-7-METHYLFURO[2,3-G]ISOCHROMEN-5-ONE


Molecular Weight 230.219 nRot 1
Heavy Atom Molecular Weight 220.139 nRig 27
Exact Molecular Weight 230.058 nRing 3
Solubility: LogS -3.673 nHRing 2
Solubility: LogP 1.809 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 31.5859
nHD 0 BPOL 16.1081
QED 0.261
Synth 6.146
Natural Product Likeliness 3.018
NR-PPAR-gamma 0.524
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.714
HIA 0.616
CACO-2 -5.24
MDCK 0.000104819
BBB 0.685
PPB 0.256631
VDSS 1.16
FU 0.609693
CYP1A2-inh 0.002
CYP1A2-sub 0.034
CYP2c19-inh 0.01
CYP2c19-sub 0.208
CYP2c9-inh 0.007
CYP2c9-sub 0.018
CYP2d6-inh 0.007
CYP2d6-sub 0.068
CYP3a4-inh 0.489
CYP3a4-sub 0.557
CL 3.827
T12 0.13
hERG 0.074
Ames 0.031
ROA 0.782
SkinSen 0.021
Carcinogencity 0.957
EI 0.009
Respiratory 0.034
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.625559