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

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Chemoinformaics analysis of RHEINOSIDE-B


Physiochemical Properties
Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -0.713 nHRing 2
Solubility: LogP -1.845 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 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 16 No. of Arom Bond 12
nHA 15 APOL 77.9258
nHD 11 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.148
Synth 4.945
Natural Product Likeliness 1.835
NR-PPAR-gamma 0.048
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.966
HIA 0.997
CACO-2 -6.59
Distribution
MDCK 0.000133928
BBB 0.399
PPB 0.310234
VDSS 0.349
Metabolism
FU 0.462275
CYP1A2-inh 0.004
CYP1A2-sub 0.009
CYP2c19-inh 0.003
CYP2c19-sub 0.037
CYP2c9-inh 0
CYP2c9-sub 0.05
CYP2d6-inh 0.001
CYP2d6-sub 0.067
CYP3a4-inh 0.013
CYP3a4-sub 0.004
Excretion
CL 1.241
T12 0.209
Toxicity
hERG 0.062
Ames 0.168
ROA 0.066
SkinSen 0.004
Carcinogencity 0.019
EI 0.005
Respiratory 0.026
NR-Aromatase 0.165
Antiviral Prediction
Antiviral Yes
Prediction 0.756159
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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