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

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Chemoinformaics analysis of MURRAYAZOLINE


Physiochemical Properties
Molecular Weight 331.459 nRot 0
Heavy Atom Molecular Weight 306.259 nRig 26
Exact Molecular Weight 331.194 nRing 6
Solubility: LogS -7.121 nHRing 3
Solubility: LogP 6.506 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 2 APOL 56.9818
nHD 0 BPOL 28.5262
Medicinal Chemistry Properties
QED 0.501
Synth 4.879
Natural Product Likeliness 1.76
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.894
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.77
Distribution
MDCK 0.0000156
BBB 0.25
PPB 0.988888
VDSS 3.01
Metabolism
FU 0.0084181
CYP1A2-inh 0.26
CYP1A2-sub 0.941
CYP2c19-inh 0.688
CYP2c19-sub 0.963
CYP2c9-inh 0.513
CYP2c9-sub 0.902
CYP2d6-inh 0.308
CYP2d6-sub 0.613
CYP3a4-inh 0.488
CYP3a4-sub 0.902
Excretion
CL 5.927
T12 0.031
Toxicity
hERG 0.135
Ames 0.39
ROA 0.683
SkinSen 0.519
Carcinogencity 0.903
EI 0.028
Respiratory 0.873
NR-Aromatase 0.873
Antiviral Prediction
Antiviral Yes
Prediction 0.691842
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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