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Chemoinformaics analysis of Leucosceptoside A


Physiochemical Properties
Molecular Weight 638.619 nRot 11
Heavy Atom Molecular Weight 600.315 nRig 26
Exact Molecular Weight 638.221 nRing 4
Solubility: LogS -2.578 nHRing 2
Solubility: LogP 0.964 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 87.4681
nHD 8 BPOL 49.4059
Medicinal Chemistry Properties
QED 0.086
Synth 4.694
Natural Product Likeliness 1.821
NR-PPAR-gamma 0.195
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.997
HIA 0.942
CACO-2 -6.53
Distribution
MDCK 0.0000356
BBB 0.06
PPB 0.945763
VDSS 0.296
Metabolism
FU 0.0672101
CYP1A2-inh 0.084
CYP1A2-sub 0.047
CYP2c19-inh 0.069
CYP2c19-sub 0.065
CYP2c9-inh 0.098
CYP2c9-sub 0.315
CYP2d6-inh 0.039
CYP2d6-sub 0.183
CYP3a4-inh 0.086
CYP3a4-sub 0.039
Excretion
CL 1.684
T12 0.792
Toxicity
hERG 0.316
Ames 0.602
ROA 0.053
SkinSen 0.958
Carcinogencity 0.029
EI 0.016
Respiratory 0.06
NR-Aromatase 0.845
Antiviral Prediction
Antiviral Yes
Prediction 0.865739
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