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

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Chemoinformaics analysis of Rhodionidin


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 -4.057 nHRing 3
Solubility: LogP -0.198 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
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 1
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 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.144
Synth 4.806
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.184
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.994
HIA 0.785
CACO-2 -6.556
Distribution
MDCK 0.0000424
BBB 0.045
PPB 0.802482
VDSS 0.744
Metabolism
FU 0.148367
CYP1A2-inh 0.065
CYP1A2-sub 0.022
CYP2c19-inh 0.015
CYP2c19-sub 0.056
CYP2c9-inh 0.003
CYP2c9-sub 0.122
CYP2d6-inh 0.025
CYP2d6-sub 0.121
CYP3a4-inh 0.016
CYP3a4-sub 0.002
Excretion
CL 1.269
T12 0.654
Toxicity
hERG 0.196
Ames 0.856
ROA 0.035
SkinSen 0.478
Carcinogencity 0.051
EI 0.026
Respiratory 0.014
NR-Aromatase 0.76
Antiviral Prediction
Antiviral Yes
Prediction 0.78795
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