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

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Chemoinformaics analysis of Auricularine


Physiochemical Properties
Molecular Weight 494.727 nRot 4
Heavy Atom Molecular Weight 452.391 nRig 33
Exact Molecular Weight 494.341 nRing 7
Solubility: LogS -6.395 nHRing 3
Solubility: LogP 6.372 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 3 APOL 87.5153
nHD 2 BPOL 46.6947
Medicinal Chemistry Properties
QED 0.414
Synth 4.732
Natural Product Likeliness 1.208
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.043
HIA 0.09
CACO-2 -5.041
Distribution
MDCK 0.0000101
BBB 0.924
PPB 0.926606
VDSS 3.677
Metabolism
FU 0.0567101
CYP1A2-inh 0.054
CYP1A2-sub 0.914
CYP2c19-inh 0.219
CYP2c19-sub 0.992
CYP2c9-inh 0.079
CYP2c9-sub 0.478
CYP2d6-inh 0.928
CYP2d6-sub 0.933
CYP3a4-inh 0.448
CYP3a4-sub 0.942
Excretion
CL 7.148
T12 0.004
Toxicity
hERG 0.73
Ames 0.077
ROA 0.991
SkinSen 0.286
Carcinogencity 0.222
EI 0.005
Respiratory 0.973
NR-Aromatase 0.046
Antiviral Prediction
Antiviral Yes
Prediction 0.816965
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