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

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Chemoinformaics analysis of AURANTIAMIDE


Physiochemical Properties
Molecular Weight 402.494 nRot 9
Heavy Atom Molecular Weight 376.286 nRig 20
Exact Molecular Weight 402.194 nRing 3
Solubility: LogS -4.187 nHRing 0
Solubility: LogP 3.153 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 3 No. of Arom Bond 18
nHA 3 APOL 63.6926
nHD 3 BPOL 28.9594
Medicinal Chemistry Properties
QED 0.515
Synth 2.527
Natural Product Likeliness -0.19
NR-PPAR-gamma 0.386
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.044
Pgp-sub 0.057
HIA 0.907
CACO-2 -5.087
Distribution
MDCK 0.000182933
BBB 0.211
PPB 0.971271
VDSS 0.821
Metabolism
FU 0.0256955
CYP1A2-inh 0.305
CYP1A2-sub 0.059
CYP2c19-inh 0.769
CYP2c19-sub 0.072
CYP2c9-inh 0.918
CYP2c9-sub 0.128
CYP2d6-inh 0.138
CYP2d6-sub 0.245
CYP3a4-inh 0.901
CYP3a4-sub 0.463
Excretion
CL 4.479
T12 0.671
Toxicity
hERG 0.362
Ames 0.259
ROA 0.047
SkinSen 0.168
Carcinogencity 0.295
EI 0.009
Respiratory 0.012
NR-Aromatase 0.03
Antiviral Prediction
Antiviral Yes
Prediction 0.537183
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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