OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Claussequinone


Physiochemical Properties
Molecular Weight 286.283 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 17
Exact Molecular Weight 286.084 nRing 3
Solubility: LogS -3.105 nHRing 1
Solubility: LogP 3.378 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 40.0651
nHD 1 BPOL 19.2529
Medicinal Chemistry Properties
QED 0.74
Synth 2.872
Natural Product Likeliness 1.668
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.05
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.807
Distribution
MDCK 0.0000171
BBB 0.018
PPB 0.917926
VDSS 0.856
Metabolism
FU 0.0434668
CYP1A2-inh 0.972
CYP1A2-sub 0.76
CYP2c19-inh 0.678
CYP2c19-sub 0.063
CYP2c9-inh 0.787
CYP2c9-sub 0.855
CYP2d6-inh 0.857
CYP2d6-sub 0.855
CYP3a4-inh 0.626
CYP3a4-sub 0.388
Excretion
CL 13.788
T12 0.88
Toxicity
hERG 0.197
Ames 0.407
ROA 0.49
SkinSen 0.931
Carcinogencity 0.434
EI 0.888
Respiratory 0.793
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.765872
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