Chemoinformaics analysis of 6-methoxy-2H-chromene


Molecular Weight 162.188 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 162.068 nRing 2
Solubility: LogS -3.343 nHRing 1
Solubility: LogP 2.663 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 24.9719
nHD 0 BPOL 13.5041
QED 0.629
Synth 2.357
Natural Product Likeliness 1.005
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.826
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.61
MDCK 0.0000237
BBB 0.533
PPB 0.95105
VDSS 1.653
FU 0.0603731
CYP1A2-inh 0.988
CYP1A2-sub 0.946
CYP2c19-inh 0.806
CYP2c19-sub 0.837
CYP2c9-inh 0.19
CYP2c9-sub 0.912
CYP2d6-inh 0.448
CYP2d6-sub 0.945
CYP3a4-inh 0.259
CYP3a4-sub 0.417
CL 11.476
T12 0.523
hERG 0.058
Ames 0.815
ROA 0.438
SkinSen 0.949
Carcinogencity 0.874
EI 0.966
Respiratory 0.942
NR-Aromatase 0.12
Antiviral No
Prediction 0.856806