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Chemoinformaics analysis of Scillaridin A


Physiochemical Properties
Molecular Weight 366.501 nRot 1
Heavy Atom Molecular Weight 336.261 nRig 27
Exact Molecular Weight 366.219 nRing 5
Solubility: LogS -5.089 nHRing 1
Solubility: LogP 3.789 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 62.4898
nHD 1 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.764
Synth 4.529
Natural Product Likeliness 3.034
NR-PPAR-gamma 0.935
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.004
HIA 0.018
CACO-2 -4.751
Distribution
MDCK 0.0000225
BBB 0.27
PPB 0.976555
VDSS 1.635
Metabolism
FU 0.0322215
CYP1A2-inh 0.184
CYP1A2-sub 0.786
CYP2c19-inh 0.462
CYP2c19-sub 0.787
CYP2c9-inh 0.389
CYP2c9-sub 0.425
CYP2d6-inh 0.471
CYP2d6-sub 0.876
CYP3a4-inh 0.852
CYP3a4-sub 0.675
Excretion
CL 11.155
T12 0.13
Toxicity
hERG 0.869
Ames 0.007
ROA 0.919
SkinSen 0.943
Carcinogencity 0.873
EI 0.019
Respiratory 0.971
NR-Aromatase 0.752
Antiviral Prediction
Antiviral No
Prediction 0.796847
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