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

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Chemoinformaics analysis of RUTARETIN


Physiochemical Properties
Molecular Weight 262.261 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 16
Exact Molecular Weight 262.084 nRing 3
Solubility: LogS -2.693 nHRing 2
Solubility: LogP 1.733 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 36.7251
nHD 2 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.762
Synth 3.534
Natural Product Likeliness 2.352
NR-PPAR-gamma 0.917
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.824
Distribution
MDCK 0.0000155
BBB 0.035
PPB 0.871532
VDSS 0.709
Metabolism
FU 0.114943
CYP1A2-inh 0.763
CYP1A2-sub 0.541
CYP2c19-inh 0.086
CYP2c19-sub 0.226
CYP2c9-inh 0.248
CYP2c9-sub 0.735
CYP2d6-inh 0.464
CYP2d6-sub 0.446
CYP3a4-inh 0.055
CYP3a4-sub 0.218
Excretion
CL 9.916
T12 0.821
Toxicity
hERG 0.014
Ames 0.069
ROA 0.635
SkinSen 0.473
Carcinogencity 0.848
EI 0.037
Respiratory 0.046
NR-Aromatase 0.518
Antiviral Prediction
Antiviral Yes
Prediction 0.750047
OSADHI

A database of all the medicinal plants having PAN India presence.
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