Chemoinformaics analysis of 7-methoxy-2-oxo-2H-chromene-8-carbaldehyde


Molecular Weight 204.181 nRot 2
Heavy Atom Molecular Weight 196.117 nRig 13
Exact Molecular Weight 204.042 nRing 2
Solubility: LogS -3.071 nHRing 1
Solubility: LogP 1.35 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 4 No. of Arom Bond 11
nHA 4 APOL 26.9123
nHD 0 BPOL 13.2337
QED 0.551
Synth 2.398
Natural Product Likeliness 1.133
NR-PPAR-gamma 0.562
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.011
HIA 0.009
CACO-2 -4.638
MDCK 0.0000193
BBB 0.37
PPB 0.779831
VDSS 1.096
FU 0.203215
CYP1A2-inh 0.972
CYP1A2-sub 0.915
CYP2c19-inh 0.227
CYP2c19-sub 0.104
CYP2c9-inh 0.045
CYP2c9-sub 0.815
CYP2d6-inh 0.573
CYP2d6-sub 0.751
CYP3a4-inh 0.311
CYP3a4-sub 0.205
CL 9.981
T12 0.717
hERG 0.005
Ames 0.544
ROA 0.16
SkinSen 0.485
Carcinogencity 0.921
EI 0.835
Respiratory 0.922
NR-Aromatase 0.572
Antiviral No
Prediction 0.697256