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

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Chemoinformaics analysis of RUTALINIUM


Physiochemical Properties
Molecular Weight 290.339 nRot 1
Heavy Atom Molecular Weight 270.179 nRig 16
Exact Molecular Weight 290.139 nRing 3
Solubility: LogS -2.901 nHRing 2
Solubility: LogP 2.329 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 44.3639
nHD 2 BPOL 25.2461
Medicinal Chemistry Properties
QED 0.78
Synth 3.701
Natural Product Likeliness 2.437
NR-PPAR-gamma 0.082
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.975
HIA 0.591
CACO-2 -4.848
Distribution
MDCK 0.0000168
BBB 0.948
PPB 0.883374
VDSS 1.028
Metabolism
FU 0.1176
CYP1A2-inh 0.487
CYP1A2-sub 0.656
CYP2c19-inh 0.014
CYP2c19-sub 0.801
CYP2c9-inh 0.003
CYP2c9-sub 0.579
CYP2d6-inh 0.109
CYP2d6-sub 0.542
CYP3a4-inh 0.008
CYP3a4-sub 0.413
Excretion
CL 10.631
T12 0.569
Toxicity
hERG 0.011
Ames 0.007
ROA 0.551
SkinSen 0.074
Carcinogencity 0.524
EI 0.046
Respiratory 0.551
NR-Aromatase 0.542
Antiviral Prediction
Antiviral Yes
Prediction 0.773228
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A database of all the medicinal plants having PAN India presence.
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