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

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Chemoinformaics analysis of Chelidonine


Physiochemical Properties
Molecular Weight 353.374 nRot 0
Heavy Atom Molecular Weight 334.222 nRig 0
Exact Molecular Weight 353.126 nRing 6
Solubility: LogS -3.312 nHRing 3
Solubility: LogP 3.743 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
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 1 BPOL 27.7149
Medicinal Chemistry Properties
QED 0.408
Synth 2.193
Natural Product Likeliness 0.366
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.186
Distribution
MDCK 0.0000292
BBB 0.294
PPB 0.913098
VDSS 1.457
Metabolism
FU 0.0825491
CYP1A2-inh 0.125
CYP1A2-sub 0.757
CYP2c19-inh 0.431
CYP2c19-sub 0.828
CYP2c9-inh 0.2
CYP2c9-sub 0.281
CYP2d6-inh 0.005
CYP2d6-sub 0.126
CYP3a4-inh 0.028
CYP3a4-sub 0.177
Excretion
CL 10.98
T12 0.297
Toxicity
hERG 0.064
Ames 0.006
ROA 0.012
SkinSen 0.414
Carcinogencity 0.123
EI 0.929
Respiratory 0.025
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.715446
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A database of all the medicinal plants having PAN India presence.
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