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

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Chemoinformaics analysis of Protosinomenine


Physiochemical Properties
Molecular Weight 329.396 nRot 4
Heavy Atom Molecular Weight 306.212 nRig 17
Exact Molecular Weight 329.163 nRing 3
Solubility: LogS -1.724 nHRing 1
Solubility: LogP 1.905 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 51.3742
nHD 2 BPOL 28.2558
Medicinal Chemistry Properties
QED 0.903
Synth 2.807
Natural Product Likeliness 1.053
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.767
HIA 0.006
CACO-2 -4.762
Distribution
MDCK 0.0000156
BBB 0.977
PPB 0.828432
VDSS 1.889
Metabolism
FU 0.129462
CYP1A2-inh 0.321
CYP1A2-sub 0.96
CYP2c19-inh 0.163
CYP2c19-sub 0.881
CYP2c9-inh 0.035
CYP2c9-sub 0.721
CYP2d6-inh 0.433
CYP2d6-sub 0.93
CYP3a4-inh 0.064
CYP3a4-sub 0.91
Excretion
CL 14.48
T12 0.871
Toxicity
hERG 0.617
Ames 0.255
ROA 0.421
SkinSen 0.819
Carcinogencity 0.077
EI 0.013
Respiratory 0.9
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.547952
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A database of all the medicinal plants having PAN India presence.
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