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

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Chemoinformaics analysis of MURACEIN-C


Physiochemical Properties
Molecular Weight 277.273 nRot 5
Heavy Atom Molecular Weight 258.121 nRig 8
Exact Molecular Weight 277.116 nRing 1
Solubility: LogS -0.296 nHRing 1
Solubility: LogP -2.018 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 37.7531
nHD 4 BPOL 24.8389
Medicinal Chemistry Properties
QED 0.41
Synth 4.303
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.83
HIA 0.866
CACO-2 -5.533
Distribution
MDCK 0.000459402
BBB 0.103
PPB 0.247364
VDSS 0.322
Metabolism
FU 0.846246
CYP1A2-inh 0.002
CYP1A2-sub 0.058
CYP2c19-inh 0.016
CYP2c19-sub 0.126
CYP2c9-inh 0.001
CYP2c9-sub 0.064
CYP2d6-inh 0.002
CYP2d6-sub 0.094
CYP3a4-inh 0.005
CYP3a4-sub 0.057
Excretion
CL 1.972
T12 0.856
Toxicity
hERG 0.006
Ames 0.164
ROA 0.013
SkinSen 0.205
Carcinogencity 0.006
EI 0.009
Respiratory 0.013
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.689787
OSADHI

A database of all the medicinal plants having PAN India presence.
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