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Chemoinformaics analysis of 2-Methylchromone


Physiochemical Properties
Molecular Weight 160.172 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 12
Exact Molecular Weight 160.052 nRing 2
Solubility: LogS -2.156 nHRing 1
Solubility: LogP 2.158 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 23.6383
nHD 0 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.59
Synth 1.822
Natural Product Likeliness 0.447
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.93
HIA 0.004
CACO-2 -4.594
Distribution
MDCK 0.0000211
BBB 0.156
PPB 0.846506
VDSS 0.722
Metabolism
FU 0.170557
CYP1A2-inh 0.973
CYP1A2-sub 0.948
CYP2c19-inh 0.738
CYP2c19-sub 0.806
CYP2c9-inh 0.168
CYP2c9-sub 0.85
CYP2d6-inh 0.025
CYP2d6-sub 0.895
CYP3a4-inh 0.035
CYP3a4-sub 0.418
Excretion
CL 3.566
T12 0.538
Toxicity
hERG 0.056
Ames 0.468
ROA 0.232
SkinSen 0.47
Carcinogencity 0.883
EI 0.989
Respiratory 0.341
NR-Aromatase 0.214
Antiviral Prediction
Antiviral No
Prediction 0.771539
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