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

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Chemoinformaics analysis of RAUNESCINE


Physiochemical Properties
Molecular Weight 564.635 nRot 6
Heavy Atom Molecular Weight 528.347 nRig 33
Exact Molecular Weight 564.247 nRing 6
Solubility: LogS -4.935 nHRing 3
Solubility: LogP 3.334 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 9 APOL 84.3905
nHD 2 BPOL 48.8115
Medicinal Chemistry Properties
QED 0.434
Synth 4.275
Natural Product Likeliness 0.932
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.011
HIA 0.012
CACO-2 -5.19
Distribution
MDCK 0.0000395
BBB 0.964
PPB 0.8963
VDSS 1.064
Metabolism
FU 0.125254
CYP1A2-inh 0.037
CYP1A2-sub 0.956
CYP2c19-inh 0.077
CYP2c19-sub 0.921
CYP2c9-inh 0.036
CYP2c9-sub 0.817
CYP2d6-inh 0.318
CYP2d6-sub 0.881
CYP3a4-inh 0.705
CYP3a4-sub 0.919
Excretion
CL 8.207
T12 0.491
Toxicity
hERG 0.51
Ames 0.011
ROA 0.643
SkinSen 0.023
Carcinogencity 0.046
EI 0.008
Respiratory 0.931
NR-Aromatase 0.068
Antiviral Prediction
Antiviral Yes
Prediction 0.869817
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A database of all the medicinal plants having PAN India presence.
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