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Chemoinformaics analysis of Drimaritin


Physiochemical Properties
Molecular Weight 250.257 nRot 1
Heavy Atom Molecular Weight 240.177 nRig 20
Exact Molecular Weight 250.074 nRing 4
Solubility: LogS -4.149 nHRing 3
Solubility: LogP 1.344 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 19
nHA 4 APOL 35.5219
nHD 0 BPOL 15.4861
Medicinal Chemistry Properties
QED 0.521
Synth 2.501
Natural Product Likeliness 0.289
NR-PPAR-gamma 0.567
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.714
Distribution
MDCK 0.0000226
BBB 0.929
PPB 0.86216
VDSS 0.608
Metabolism
FU 0.0565299
CYP1A2-inh 0.971
CYP1A2-sub 0.946
CYP2c19-inh 0.836
CYP2c19-sub 0.654
CYP2c9-inh 0.464
CYP2c9-sub 0.886
CYP2d6-inh 0.309
CYP2d6-sub 0.73
CYP3a4-inh 0.246
CYP3a4-sub 0.21
Excretion
CL 3.258
T12 0.333
Toxicity
hERG 0.05
Ames 0.969
ROA 0.081
SkinSen 0.073
Carcinogencity 0.964
EI 0.37
Respiratory 0.859
NR-Aromatase 0.698
Antiviral Prediction
Antiviral Yes
Prediction 0.702973
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