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

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Chemoinformaics analysis of Aucuparin


Physiochemical Properties
Molecular Weight 230.263 nRot 3
Heavy Atom Molecular Weight 216.151 nRig 12
Exact Molecular Weight 230.094 nRing 2
Solubility: LogS -4.072 nHRing 0
Solubility: LogP 3.075 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 35.1211
nHD 1 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.88
Synth 1.578
Natural Product Likeliness 0.191
NR-PPAR-gamma 0.85
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.017
HIA 0.004
CACO-2 -4.657
Distribution
MDCK 0.0000259
BBB 0.321
PPB 0.969122
VDSS 0.779
Metabolism
FU 0.0253987
CYP1A2-inh 0.975
CYP1A2-sub 0.942
CYP2c19-inh 0.864
CYP2c19-sub 0.459
CYP2c9-inh 0.593
CYP2c9-sub 0.855
CYP2d6-inh 0.16
CYP2d6-sub 0.912
CYP3a4-inh 0.359
CYP3a4-sub 0.477
Excretion
CL 10.318
T12 0.841
Toxicity
hERG 0.062
Ames 0.152
ROA 0.047
SkinSen 0.943
Carcinogencity 0.33
EI 0.89
Respiratory 0.215
NR-Aromatase 0.695
Antiviral Prediction
Antiviral No
Prediction 0.755053
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A database of all the medicinal plants having PAN India presence.
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