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

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Chemoinformaics analysis of MURICININE


Physiochemical Properties
Molecular Weight 313.353 nRot 2
Heavy Atom Molecular Weight 294.201 nRig 20
Exact Molecular Weight 313.131 nRing 4
Solubility: LogS -1.68 nHRing 1
Solubility: LogP 1.982 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 47.0371
nHD 3 BPOL 23.1029
Medicinal Chemistry Properties
QED 0.795
Synth 3.208
Natural Product Likeliness 1.694
NR-PPAR-gamma 0.331
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.395
HIA 0.033
CACO-2 -5.177
Distribution
MDCK 0.00000787
BBB 0.471
PPB 0.933911
VDSS 1.601
Metabolism
FU 0.10612
CYP1A2-inh 0.29
CYP1A2-sub 0.925
CYP2c19-inh 0.055
CYP2c19-sub 0.71
CYP2c9-inh 0.008
CYP2c9-sub 0.573
CYP2d6-inh 0.137
CYP2d6-sub 0.906
CYP3a4-inh 0.065
CYP3a4-sub 0.816
Excretion
CL 4.269
T12 0.471
Toxicity
hERG 0.51
Ames 0.517
ROA 0.568
SkinSen 0.81
Carcinogencity 0.04
EI 0.009
Respiratory 0.774
NR-Aromatase 0.783
Antiviral Prediction
Antiviral Yes
Prediction 0.802421
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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