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

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Chemoinformaics analysis of RHEONINE


Physiochemical Properties
Molecular Weight 392.934 nRot 3
Heavy Atom Molecular Weight 367.734 nRig 22
Exact Molecular Weight 392.177 nRing 4
Solubility: LogS -2.888 nHRing 1
Solubility: LogP 5.101 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 20
No. of Oxygen atom 0 No. of Arom Bond 22
nHA 3 APOL 61.6598
nHD 2 BPOL 28.5002
Medicinal Chemistry Properties
QED 0.424
Synth 2.281
Natural Product Likeliness -0.518
NR-PPAR-gamma 0.799
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.998
HIA 0.012
CACO-2 -4.735
Distribution
MDCK 0.0000274
BBB 0.328
PPB 0.906264
VDSS 1.199
Metabolism
FU 0.0550826
CYP1A2-inh 0.985
CYP1A2-sub 0.672
CYP2c19-inh 0.803
CYP2c19-sub 0.097
CYP2c9-inh 0.621
CYP2c9-sub 0.357
CYP2d6-inh 0.707
CYP2d6-sub 0.917
CYP3a4-inh 0.84
CYP3a4-sub 0.217
Excretion
CL 5.32
T12 0.08
Toxicity
hERG 0.42
Ames 0.926
ROA 0.438
SkinSen 0.941
Carcinogencity 0.948
EI 0.961
Respiratory 0.976
NR-Aromatase 0.936
Antiviral Prediction
Antiviral Yes
Prediction 0.547915
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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