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

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Chemoinformaics analysis of MURACEIN-B


Physiochemical Properties
Molecular Weight 806.824 nRot 22
Heavy Atom Molecular Weight 752.392 nRig 15
Exact Molecular Weight 806.366 nRing 1
Solubility: LogS -0.061 nHRing 1
Solubility: LogP -5.459 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 1
No. of Nitrogen atom 8 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 17 APOL 111.079
nHD 12 BPOL 66.5972
Medicinal Chemistry Properties
QED 0.048
Synth 5.586
Natural Product Likeliness 0.89
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.991
HIA 0.993
CACO-2 -7.317
Distribution
MDCK 0.00068563
BBB 0.108
PPB 0.0807778
VDSS 0.239
Metabolism
FU 0.84798
CYP1A2-inh 0
CYP1A2-sub 0.001
CYP2c19-inh 0.01
CYP2c19-sub 0.021
CYP2c9-inh 0.01
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.038
CYP3a4-inh 0.002
CYP3a4-sub 0.002
Excretion
CL 1.034
T12 0.839
Toxicity
hERG 0.002
Ames 0.003
ROA 0.001
SkinSen 0.013
Carcinogencity 0
EI 0.005
Respiratory 0.004
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.657665
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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