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

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Chemoinformaics analysis of Protopine


Physiochemical Properties
Molecular Weight 353.374 nRot 0
Heavy Atom Molecular Weight 334.222 nRig 29
Exact Molecular Weight 353.126 nRing 5
Solubility: LogS -4.683 nHRing 3
Solubility: LogP 3.188 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 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 5 No. of Arom Bond 12
nHA 6 APOL 51.1791
nHD 0 BPOL 28.5829
Medicinal Chemistry Properties
QED 0.726
Synth 3.189
Natural Product Likeliness 0.793
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.004
HIA 0.001
CACO-2 -4.999
Distribution
MDCK 0.0000305
BBB 0.97
PPB 0.928972
VDSS 2.131
Metabolism
FU 0.0474322
CYP1A2-inh 0.955
CYP1A2-sub 0.258
CYP2c19-inh 0.939
CYP2c19-sub 0.847
CYP2c9-inh 0.064
CYP2c9-sub 0.778
CYP2d6-inh 0.986
CYP2d6-sub 0.918
CYP3a4-inh 0.964
CYP3a4-sub 0.771
Excretion
CL 16.684
T12 0.229
Toxicity
hERG 0.523
Ames 0.25
ROA 0.21
SkinSen 0.181
Carcinogencity 0.875
EI 0.008
Respiratory 0.625
NR-Aromatase 0.06
Antiviral Prediction
Antiviral No
Prediction 0.701088
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A database of all the medicinal plants having PAN India presence.
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