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

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Chemoinformaics analysis of MURRAYACINE


Physiochemical Properties
Molecular Weight 277.323 nRot 1
Heavy Atom Molecular Weight 262.203 nRig 21
Exact Molecular Weight 277.11 nRing 4
Solubility: LogS -4.336 nHRing 2
Solubility: LogP 4.886 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 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 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 42.7659
nHD 1 BPOL 18.2221
Medicinal Chemistry Properties
QED 0.673
Synth 2.854
Natural Product Likeliness 1.97
NR-PPAR-gamma 0.941
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.949
Distribution
MDCK 0.000019
BBB 0.586
PPB 0.972704
VDSS 0.514
Metabolism
FU 0.00847089
CYP1A2-inh 0.986
CYP1A2-sub 0.437
CYP2c19-inh 0.876
CYP2c19-sub 0.313
CYP2c9-inh 0.763
CYP2c9-sub 0.861
CYP2d6-inh 0.902
CYP2d6-sub 0.568
CYP3a4-inh 0.818
CYP3a4-sub 0.192
Excretion
CL 1.956
T12 0.203
Toxicity
hERG 0.065
Ames 0.755
ROA 0.983
SkinSen 0.657
Carcinogencity 0.887
EI 0.615
Respiratory 0.977
NR-Aromatase 0.735
Antiviral Prediction
Antiviral Yes
Prediction 0.640704
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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