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

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Chemoinformaics analysis of RHODOJAPONINS


Physiochemical Properties
Molecular Weight 452.544 nRot 2
Heavy Atom Molecular Weight 416.256 nRig 23
Exact Molecular Weight 452.241 nRing 5
Solubility: LogS -3.125 nHRing 1
Solubility: LogP 1.933 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 70.5005
nHD 3 BPOL 43.0595
Medicinal Chemistry Properties
QED 0.423
Synth 6.389
Natural Product Likeliness 3.169
NR-PPAR-gamma 0.514
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.031
HIA 0.831
CACO-2 -5.21
Distribution
MDCK 0.0000718
BBB 0.876
PPB 0.333506
VDSS 0.962
Metabolism
FU 0.479691
CYP1A2-inh 0.003
CYP1A2-sub 0.089
CYP2c19-inh 0.007
CYP2c19-sub 0.599
CYP2c9-inh 0.012
CYP2c9-sub 0.068
CYP2d6-inh 0.012
CYP2d6-sub 0.133
CYP3a4-inh 0.175
CYP3a4-sub 0.197
Excretion
CL 2.307
T12 0.078
Toxicity
hERG 0.007
Ames 0.043
ROA 0.964
SkinSen 0.014
Carcinogencity 0.044
EI 0.01
Respiratory 0.092
NR-Aromatase 0.656
Antiviral Prediction
Antiviral Yes
Prediction 0.726485
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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