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

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Chemoinformaics analysis of MURICATIN-A


Physiochemical Properties
Molecular Weight 612.889 nRot 26
Heavy Atom Molecular Weight 548.377 nRig 10
Exact Molecular Weight 612.46 nRing 2
Solubility: LogS -4.688 nHRing 2
Solubility: LogP 5.646 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 107.541
nHD 5 BPOL 68.5452
Medicinal Chemistry Properties
QED 0.064
Synth 4.699
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.984
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.041
Pgp-sub 0.1
HIA 0.411
CACO-2 -5.401
Distribution
MDCK 0.0000177
BBB 0.011
PPB 0.96394
VDSS 0.929
Metabolism
FU 0.0298809
CYP1A2-inh 0.016
CYP1A2-sub 0.653
CYP2c19-inh 0.02
CYP2c19-sub 0.055
CYP2c9-inh 0.034
CYP2c9-sub 0.93
CYP2d6-inh 0.001
CYP2d6-sub 0.073
CYP3a4-inh 0.035
CYP3a4-sub 0.021
Excretion
CL 11.255
T12 0.149
Toxicity
hERG 0.017
Ames 0.021
ROA 0.031
SkinSen 0.954
Carcinogencity 0.02
EI 0.009
Respiratory 0.058
NR-Aromatase 0.96
Antiviral Prediction
Antiviral No
Prediction 0.726738
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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