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

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Chemoinformaics analysis of Aureusidin


Physiochemical Properties
Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.404 nHRing 1
Solubility: LogP 2.322 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 36.5299
nHD 4 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.472
Synth 2.576
Natural Product Likeliness 1.028
NR-PPAR-gamma 0.648
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.004
HIA 0.02
CACO-2 -5.375
Distribution
MDCK 0.0000163
BBB 0.02
PPB 0.987226
VDSS 0.506
Metabolism
FU 0.019486
CYP1A2-inh 0.951
CYP1A2-sub 0.09
CYP2c19-inh 0.109
CYP2c19-sub 0.049
CYP2c9-inh 0.592
CYP2c9-sub 0.526
CYP2d6-inh 0.27
CYP2d6-sub 0.219
CYP3a4-inh 0.653
CYP3a4-sub 0.115
Excretion
CL 12.387
T12 0.9
Toxicity
hERG 0.032
Ames 0.785
ROA 0.842
SkinSen 0.936
Carcinogencity 0.6
EI 0.957
Respiratory 0.203
NR-Aromatase 0.743
Antiviral Prediction
Antiviral Yes
Prediction 0.811472
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