Chemoinformaics analysis of 7-METHOXY-6-METHYL-2H-1-BENZOPYRAN-2-ONE


Molecular Weight 190.198 nRot 1
Heavy Atom Molecular Weight 180.118 nRig 12
Exact Molecular Weight 190.063 nRing 2
Solubility: LogS -3.068 nHRing 1
Solubility: LogP 2.203 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 27.4439
nHD 0 BPOL 14.3721
QED 0.646
Synth 1.966
Natural Product Likeliness 0.481
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.975
HIA 0.004
CACO-2 -4.676
MDCK 0.0000226
BBB 0.213
PPB 0.855771
VDSS 0.691
FU 0.120757
CYP1A2-inh 0.973
CYP1A2-sub 0.962
CYP2c19-inh 0.554
CYP2c19-sub 0.43
CYP2c9-inh 0.071
CYP2c9-sub 0.853
CYP2d6-inh 0.38
CYP2d6-sub 0.903
CYP3a4-inh 0.141
CYP3a4-sub 0.478
CL 11.847
T12 0.6
hERG 0.131
Ames 0.079
ROA 0.074
SkinSen 0.185
Carcinogencity 0.864
EI 0.981
Respiratory 0.063
NR-Aromatase 0.037
Antiviral No
Prediction 0.683331