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Chemoinformaics analysis of Anthriscusin


Physiochemical Properties
Molecular Weight 388.416 nRot 8
Heavy Atom Molecular Weight 364.224 nRig 15
Exact Molecular Weight 388.152 nRing 2
Solubility: LogS -3.814 nHRing 1
Solubility: LogP 2.911 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 56.687
nHD 0 BPOL 34.493
Medicinal Chemistry Properties
QED 0.498
Synth 3.065
Natural Product Likeliness 1.421
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.719
Distribution
MDCK 0.0000176
BBB 0.09
PPB 0.891792
VDSS 0.832
Metabolism
FU 0.0689747
CYP1A2-inh 0.988
CYP1A2-sub 0.692
CYP2c19-inh 0.983
CYP2c19-sub 0.495
CYP2c9-inh 0.926
CYP2c9-sub 0.733
CYP2d6-inh 0.973
CYP2d6-sub 0.573
CYP3a4-inh 0.965
CYP3a4-sub 0.656
Excretion
CL 10.994
T12 0.762
Toxicity
hERG 0.053
Ames 0.947
ROA 0.073
SkinSen 0.943
Carcinogencity 0.734
EI 0.695
Respiratory 0.538
NR-Aromatase 0.611
Antiviral Prediction
Antiviral Yes
Prediction 0.660654
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