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

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Chemoinformaics analysis of Oxopurpureine


Physiochemical Properties
Molecular Weight 381.384 nRot 5
Heavy Atom Molecular Weight 362.232 nRig 21
Exact Molecular Weight 381.121 nRing 4
Solubility: LogS -5.055 nHRing 1
Solubility: LogP 2.941 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 7 APOL 53.6511
nHD 0 BPOL 29.7489
Medicinal Chemistry Properties
QED 0.524
Synth 2.609
Natural Product Likeliness 1.019
NR-PPAR-gamma 0.075
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.982
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.697
Distribution
MDCK 0.000036
BBB 0.062
PPB 0.755507
VDSS 0.718
Metabolism
FU 0.191991
CYP1A2-inh 0.233
CYP1A2-sub 0.987
CYP2c19-inh 0.293
CYP2c19-sub 0.899
CYP2c9-inh 0.311
CYP2c9-sub 0.898
CYP2d6-inh 0.002
CYP2d6-sub 0.88
CYP3a4-inh 0.49
CYP3a4-sub 0.801
Excretion
CL 5.107
T12 0.305
Toxicity
hERG 0.209
Ames 0.453
ROA 0.475
SkinSen 0.033
Carcinogencity 0.062
EI 0.047
Respiratory 0.785
NR-Aromatase 0.842
Antiviral Prediction
Antiviral Yes
Prediction 0.654828
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