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Chemoinformaics analysis of Chrysosplenetin


Physiochemical Properties
Molecular Weight 374.345 nRot 5
Heavy Atom Molecular Weight 356.201 nRig 18
Exact Molecular Weight 374.1 nRing 3
Solubility: LogS -4.098 nHRing 1
Solubility: LogP 2.782 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 50.1483
nHD 2 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.702
Synth 2.451
Natural Product Likeliness 1.283
NR-PPAR-gamma 0.939
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.806
Distribution
MDCK 0.0000242
BBB 0.006
PPB 0.834364
VDSS 0.82
Metabolism
FU 0.226971
CYP1A2-inh 0.542
CYP1A2-sub 0.979
CYP2c19-inh 0.274
CYP2c19-sub 0.412
CYP2c9-inh 0.706
CYP2c9-sub 0.822
CYP2d6-inh 0.098
CYP2d6-sub 0.838
CYP3a4-inh 0.465
CYP3a4-sub 0.393
Excretion
CL 4.513
T12 0.835
Toxicity
hERG 0.086
Ames 0.399
ROA 0.327
SkinSen 0.249
Carcinogencity 0.036
EI 0.675
Respiratory 0.189
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.964223
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