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

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Chemoinformaics analysis of PAPAVERALDINE


Physiochemical Properties
Molecular Weight 353.374 nRot 6
Heavy Atom Molecular Weight 334.222 nRig 18
Exact Molecular Weight 353.126 nRing 3
Solubility: LogS -4.255 nHRing 1
Solubility: LogP 2.757 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 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 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 6 APOL 51.1791
nHD 0 BPOL 28.0129
Medicinal Chemistry Properties
QED 0.632
Synth 2.08
Natural Product Likeliness 0.054
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.801
Pgp-sub 0.034
HIA 0.004
CACO-2 -4.833
Distribution
MDCK 0.0000522
BBB 0.283
PPB 0.835674
VDSS 0.86
Metabolism
FU 0.067906
CYP1A2-inh 0.423
CYP1A2-sub 0.971
CYP2c19-inh 0.601
CYP2c19-sub 0.846
CYP2c9-inh 0.336
CYP2c9-sub 0.873
CYP2d6-inh 0.013
CYP2d6-sub 0.914
CYP3a4-inh 0.782
CYP3a4-sub 0.689
Excretion
CL 9.954
T12 0.729
Toxicity
hERG 0.272
Ames 0.693
ROA 0.166
SkinSen 0.103
Carcinogencity 0.256
EI 0.041
Respiratory 0.906
NR-Aromatase 0.811
Antiviral Prediction
Antiviral Yes
Prediction 0.892815
OSADHI

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