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Chemoinformaics analysis of Clauszoline B


Physiochemical Properties
Molecular Weight 293.322 nRot 1
Heavy Atom Molecular Weight 278.202 nRig 21
Exact Molecular Weight 293.105 nRing 4
Solubility: LogS -3.655 nHRing 2
Solubility: LogP 4.707 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 43.5679
nHD 2 BPOL 18.2221
Medicinal Chemistry Properties
QED 0.666
Synth 3.12
Natural Product Likeliness 1.903
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.991
Distribution
MDCK 0.0000184
BBB 0.146
PPB 0.985292
VDSS 0.525
Metabolism
FU 0.0112473
CYP1A2-inh 0.986
CYP1A2-sub 0.401
CYP2c19-inh 0.737
CYP2c19-sub 0.087
CYP2c9-inh 0.783
CYP2c9-sub 0.879
CYP2d6-inh 0.884
CYP2d6-sub 0.58
CYP3a4-inh 0.698
CYP3a4-sub 0.176
Excretion
CL 2.538
T12 0.253
Toxicity
hERG 0.168
Ames 0.727
ROA 0.976
SkinSen 0.393
Carcinogencity 0.875
EI 0.685
Respiratory 0.971
NR-Aromatase 0.861
Antiviral Prediction
Antiviral Yes
Prediction 0.782439
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