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

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Chemoinformaics analysis of RHEINOSIDE-C


Physiochemical Properties
Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 29
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.84 nHRing 2
Solubility: LogP -0.863 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 14 APOL 77.1238
nHD 10 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.135
Synth 4.782
Natural Product Likeliness 1.64
NR-PPAR-gamma 0.605
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.918
HIA 0.999
CACO-2 -6.564
Distribution
MDCK 0.0000704
BBB 0.329
PPB 0.507891
VDSS 0.523
Metabolism
FU 0.339541
CYP1A2-inh 0.007
CYP1A2-sub 0.007
CYP2c19-inh 0.003
CYP2c19-sub 0.044
CYP2c9-inh 0
CYP2c9-sub 0.053
CYP2d6-inh 0
CYP2d6-sub 0.088
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL 1.234
T12 0.383
Toxicity
hERG 0.035
Ames 0.183
ROA 0.013
SkinSen 0.024
Carcinogencity 0.033
EI 0.005
Respiratory 0.021
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.826081
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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