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

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Chemoinformaics analysis of Aucubigenin


Physiochemical Properties
Molecular Weight 184.191 nRot 1
Heavy Atom Molecular Weight 172.095 nRig 10
Exact Molecular Weight 184.074 nRing 2
Solubility: LogS -0.6 nHRing 1
Solubility: LogP -0.245 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 26.2395
nHD 3 BPOL 13.7745
Medicinal Chemistry Properties
QED 0.475
Synth 4.915
Natural Product Likeliness 3.654
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.187
HIA 0.056
CACO-2 -5.093
Distribution
MDCK 0.000194016
BBB 0.443
PPB 0.181929
VDSS 0.93
Metabolism
FU 0.774332
CYP1A2-inh 0.06
CYP1A2-sub 0.085
CYP2c19-inh 0.017
CYP2c19-sub 0.523
CYP2c9-inh 0.005
CYP2c9-sub 0.084
CYP2d6-inh 0.003
CYP2d6-sub 0.089
CYP3a4-inh 0.046
CYP3a4-sub 0.194
Excretion
CL 3.997
T12 0.927
Toxicity
hERG 0.023
Ames 0.145
ROA 0.923
SkinSen 0.312
Carcinogencity 0.957
EI 0.757
Respiratory 0.956
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.902959
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A database of all the medicinal plants having PAN India presence.
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