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

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Chemoinformaics analysis of Auranamide


Physiochemical Properties
Molecular Weight 506.602 nRot 11
Heavy Atom Molecular Weight 476.362 nRig 27
Exact Molecular Weight 506.221 nRing 4
Solubility: LogS -4.458 nHRing 0
Solubility: LogP 4.385 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 4 No. of Arom Bond 24
nHA 4 APOL 78.8518
nHD 2 BPOL 35.5762
Medicinal Chemistry Properties
QED 0.291
Synth 2.756
Natural Product Likeliness -0.142
NR-PPAR-gamma 0.863
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.947
Pgp-sub 0.026
HIA 0.546
CACO-2 -5.004
Distribution
MDCK 0.000161249
BBB 0.159
PPB 0.996495
VDSS 0.643
Metabolism
FU 0.0105609
CYP1A2-inh 0.308
CYP1A2-sub 0.035
CYP2c19-inh 0.858
CYP2c19-sub 0.06
CYP2c9-inh 0.963
CYP2c9-sub 0.449
CYP2d6-inh 0.16
CYP2d6-sub 0.252
CYP3a4-inh 0.942
CYP3a4-sub 0.476
Excretion
CL 2.468
T12 0.276
Toxicity
hERG 0.868
Ames 0.208
ROA 0.012
SkinSen 0.417
Carcinogencity 0.526
EI 0.009
Respiratory 0.012
NR-Aromatase 0.094
Antiviral Prediction
Antiviral Yes
Prediction 0.681636
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