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

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Chemoinformaics analysis of PAPAVERRUBINE E


Physiochemical Properties
Molecular Weight 369.373 nRot 1
Heavy Atom Molecular Weight 350.221 nRig 30
Exact Molecular Weight 369.121 nRing 6
Solubility: LogS -2.984 nHRing 4
Solubility: LogP 1.978 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 51.9811
nHD 1 BPOL 30.0469
Medicinal Chemistry Properties
QED 0.829
Synth 4.076
Natural Product Likeliness 1.75
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.12
Pgp-sub 0.763
HIA 0.001
CACO-2 -4.917
Distribution
MDCK 0.0000219
BBB 0.78
PPB 0.936847
VDSS 0.934
Metabolism
FU 0.0260418
CYP1A2-inh 0.197
CYP1A2-sub 0.832
CYP2c19-inh 0.926
CYP2c19-sub 0.862
CYP2c9-inh 0.078
CYP2c9-sub 0.59
CYP2d6-inh 0.972
CYP2d6-sub 0.914
CYP3a4-inh 0.944
CYP3a4-sub 0.814
Excretion
CL 6.595
T12 0.067
Toxicity
hERG 0.36
Ames 0.972
ROA 0.494
SkinSen 0.373
Carcinogencity 0.946
EI 0.007
Respiratory 0.798
NR-Aromatase 0.287
Antiviral Prediction
Antiviral Yes
Prediction 0.734743
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A database of all the medicinal plants having PAN India presence.
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