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

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Chemoinformaics analysis of MELIANIN-A


Physiochemical Properties
Molecular Weight 694.906 nRot 6
Heavy Atom Molecular Weight 636.442 nRig 35
Exact Molecular Weight 694.408 nRing 6
Solubility: LogS -4.874 nHRing 1
Solubility: LogP 4.59 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 108 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 50 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 114.362
nHD 2 BPOL 67.734
Medicinal Chemistry Properties
QED 0.197
Synth 5.47
Natural Product Likeliness 2.625
NR-PPAR-gamma 0.928
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.005
HIA 0.011
CACO-2 -4.908
Distribution
MDCK 0.0000273
BBB 0.771
PPB 0.954269
VDSS 1.825
Metabolism
FU 0.0640802
CYP1A2-inh 0.002
CYP1A2-sub 0.061
CYP2c19-inh 0.008
CYP2c19-sub 0.39
CYP2c9-inh 0.058
CYP2c9-sub 0.162
CYP2d6-inh 0.002
CYP2d6-sub 0.071
CYP3a4-inh 0.106
CYP3a4-sub 0.428
Excretion
CL 4.299
T12 0.017
Toxicity
hERG 0.002
Ames 0.009
ROA 0.019
SkinSen 0.028
Carcinogencity 0.009
EI 0.027
Respiratory 0.296
NR-Aromatase 0.871
Antiviral Prediction
Antiviral Yes
Prediction 0.860202
OSADHI

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

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