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

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Chemoinformaics analysis of MELOCHINONE


Physiochemical Properties
Molecular Weight 331.415 nRot 2
Heavy Atom Molecular Weight 310.247 nRig 24
Exact Molecular Weight 331.157 nRing 4
Solubility: LogS -4.151 nHRing 1
Solubility: LogP 4.781 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 2 APOL 53.4467
nHD 1 BPOL 24.2413
Medicinal Chemistry Properties
QED 0.745
Synth 2.604
Natural Product Likeliness 0.689
NR-PPAR-gamma 0.658
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.996
HIA 0.004
CACO-2 -5.152
Distribution
MDCK 0.0000144
BBB 0.309
PPB 0.980174
VDSS 0.331
Metabolism
FU 0.00819215
CYP1A2-inh 0.942
CYP1A2-sub 0.97
CYP2c19-inh 0.928
CYP2c19-sub 0.192
CYP2c9-inh 0.879
CYP2c9-sub 0.901
CYP2d6-inh 0.685
CYP2d6-sub 0.87
CYP3a4-inh 0.723
CYP3a4-sub 0.623
Excretion
CL 1.737
T12 0.153
Toxicity
hERG 0.759
Ames 0.695
ROA 0.933
SkinSen 0.258
Carcinogencity 0.517
EI 0.013
Respiratory 0.933
NR-Aromatase 0.63
Antiviral Prediction
Antiviral Yes
Prediction 0.764319
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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